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NCID-ZINC05182050

MMsINC code: MMs02446693

Type: Neutral
Formula: C32H39N3O10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)/C(=N/NC(=O)CCCC)/C
InChI:   InChI=1/C32H39N3O10/c1-5-6-10-21(36)35-34-15(3)32(42)12-17-24(20(13-32)45-22-11-18(33)27(37)14(2)44-22)31(41)26-25(29(17)39)28(38)16-8-7-9-19(43-4)23(16)30(26)40/h7-9,14,18,20,22,27,37,39,41-42H,5-6,10-13,33H2,1-4H3,(H,35,36)/b34-15+/t14-,18+,20-,22-,27+,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=204.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 625.675 g/mol  logS: -5.65833  SlogP: 2.21767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067814  Sterimol/B1: 2.43815  Sterimol/B2: 4.16257  Sterimol/B3: 6.87627
  Sterimol/B4: 10.184  Sterimol/L: 24.0096 
 
 Surface and Volume Properties
  Accessible surface: 940.073  Positive charged surface: 682.414  Negative charged surface: 257.659  Volume: 567.875
  Hydrophobic surface: 606.836  Hydrophilic surface: 333.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02446694
NCID-ZINC05182050