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OTAVA-ZINC02887331

 MMsINC code: MMs02580525
Type: Neutral
Formula: C29H25NO4
SMILES:   O(C(=O)COc1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C29H25NO4/c1-20-8-9-21(2)27(18-20)30-29(32)24-12-16-26(17-13-24)34-28(31)19-33-25-14-10-23(11-15-25)22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -8.60652  SlogP: 6.20714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217385  Sterimol/B1: 2.23391  Sterimol/B2: 3.69266  Sterimol/B3: 4.00739
  Sterimol/B4: 7.24984  Sterimol/L: 26.8392 
 
 Surface and Volume Properties
  Accessible surface: 791.448  Positive charged surface: 428.544  Negative charged surface: 352.609  Volume: 444.75
  Hydrophobic surface: 718.785  Hydrophilic surface: 72.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.