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NCID-ZINC05641538

MMsINC code: MMs02482361

Type: Neutral
Formula: C27H28N4O10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(C(=O)C)C(N=[N+]=[N-])c2c1c(O)c1c(C
(=O)c3c(C1=O)c(OC)ccc3)c2O
InChI:   InChI=1/C27H28N4O10/c1-9-21(33)12(28)7-15(40-9)41-14-8-27(38,10(2)32)26(30-31-29)20-17(14)24(36)19-18(25(20)37)22(34)11-5-4-6-13(39-3)16(11)23(19)35/h4-6,9,12,14-15,21,26,33,36-38H,7-8,28H2,1-3H3/t9-,12+,14-,15-,21+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=199.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.539 g/mol  logS: -4.14415  SlogP: 2.0288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582676  Sterimol/B1: 2.7683  Sterimol/B2: 4.97518  Sterimol/B3: 5.47336
  Sterimol/B4: 9.84961  Sterimol/L: 18.5639 
 
 Surface and Volume Properties
  Accessible surface: 766.648  Positive charged surface: 502.393  Negative charged surface: 264.256  Volume: 479.875
  Hydrophobic surface: 428.083  Hydrophilic surface: 338.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 13  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: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02482362
NCID-ZINC05641538