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NCID-ZINC05439652

MMsINC code: MMs02462971

Type: Neutral
Formula: C34H37NO10
SMILES:   O1C(C)C(O)C(NCc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=
O)c(OC)ccc3)c2O)C(O)C
InChI:   InChI=1/C34H37NO10/c1-16-29(37)21(35-15-18-8-5-4-6-9-18)12-24(44-16)45-23-14-34(42,17(2)36)13-20-26(23)33(41)28-27(31(20)39)30(38)19-10-7-11-22(43-3)25(19)32(28)40/h4-11,16-17,21,23-24,29,35-37,39,41-42H,12-15H2,1-3H3/t16-,17+,21-,23+,24+,29-,34+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=192.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 619.667 g/mol  logS: -5.66894  SlogP: 3.01367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126067  Sterimol/B1: 2.08189  Sterimol/B2: 5.1615  Sterimol/B3: 8.02948
  Sterimol/B4: 10.7256  Sterimol/L: 19.985 
 
 Surface and Volume Properties
  Accessible surface: 904.566  Positive charged surface: 626.085  Negative charged surface: 278.482  Volume: 564.75
  Hydrophobic surface: 635.763  Hydrophilic surface: 268.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02462972
NCID-ZINC05439652