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PUBCHEM-ZINC06017243

 MMsINC code: MMs03493277
Type: Tautomer
Formula: C19H16O2
SMILES:   OC=1/C(/CCC=1C(=O)c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C19H16O2/c20-18(15-9-5-2-6-10-15)17-12-11-16(19(17)21)13-14-7-3-1-4-8-14/h1-10,13,21H,11-12H2/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.335 g/mol  logS: -4.07527  SlogP: 4.5588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504969  Sterimol/B1: 2.51462  Sterimol/B2: 3.15452  Sterimol/B3: 3.5158
  Sterimol/B4: 6.00126  Sterimol/L: 16.2078 
 
 Surface and Volume Properties
  Accessible surface: 513.527  Positive charged surface: 298.403  Negative charged surface: 215.123  Volume: 277
  Hydrophobic surface: 466.57  Hydrophilic surface: 46.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03493276
PUBCHEM-ZINC06017243