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COMGENEX-ZINC06712931

 MMsINC code: MMs01192171
Type: Tautomer
Formula: C15H15NO3
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)CC=C)C(O)=O
InChI:   InChI=1/C15H15NO3/c1-3-8-16-12-6-5-7-14(19-9-4-2)11(12)10-13(16)15(17)18/h3-7,10H,1-2,8-9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.73395  SlogP: 3.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464416  Sterimol/B1: 2.47514  Sterimol/B2: 3.79449  Sterimol/B3: 4.80283
  Sterimol/B4: 5.63205  Sterimol/L: 15.2523 
 
 Surface and Volume Properties
  Accessible surface: 500.212  Positive charged surface: 285.338  Negative charged surface: 209.752  Volume: 254.375
  Hydrophobic surface: 296.541  Hydrophilic surface: 203.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01192170
COMGENEX-ZINC06712931