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IBS-ZINC01440298

 MMsINC code: MMs01767779
Type: Neutral
Formula: C34H30N2O6
SMILES:   O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NC(=O)c2ccc(cc2)C(=O)c2cc
ccc2)cc1OC
InChI:   InChI=1/C34H30N2O6/c1-39-29-17-24-14-15-35-28(26(24)19-31(29)41-3)16-25-18-30(40-2)32(42-4)20-27(25)36-34(38)23-12-10-22(11-13-23)33(37)21-8-6-5-7-9-21/h5-15,17-20H,16H2,1-4H3,(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.622 g/mol  logS: -8.20479  SlogP: 6.34327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100483  Sterimol/B1: 2.21789  Sterimol/B2: 2.41279  Sterimol/B3: 6.686
  Sterimol/B4: 13.2133  Sterimol/L: 19.5246 
 
 Surface and Volume Properties
  Accessible surface: 849.747  Positive charged surface: 591.599  Negative charged surface: 250.108  Volume: 532.5
  Hydrophobic surface: 756.748  Hydrophilic surface: 92.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.