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CHEMBRIDGE-ZINC03876224

 MMsINC code: MMs00755188
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1ccc(cc1/C(/O)=C/C(=O)c1ccccc1C)C
InChI:   InChI=1/C17H16O3/c1-11-7-8-15(18)14(9-11)17(20)10-16(19)13-6-4-3-5-12(13)2/h3-10,18,20H,1-2H3/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.22348  SlogP: 3.79084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129694  Sterimol/B1: 2.22031  Sterimol/B2: 3.77553  Sterimol/B3: 5.76218
  Sterimol/B4: 6.20557  Sterimol/L: 14.5962 
 
 Surface and Volume Properties
  Accessible surface: 502.487  Positive charged surface: 301.034  Negative charged surface: 201.454  Volume: 265
  Hydrophobic surface: 411.369  Hydrophilic surface: 91.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00755184
CHEMBRIDGE-ZINC03876224