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CHEMBRIDGE-ZINC03876219

 MMsINC code: MMs00755176
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1cc(ccc1/C(/O)=C/C(=O)c1ccccc1C)C
InChI:   InChI=1/C17H16O3/c1-11-7-8-14(15(18)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)=96.1652 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: 0.0122808  Sterimol/B1: 2.66298  Sterimol/B2: 2.67071  Sterimol/B3: 3.83539
  Sterimol/B4: 5.55835  Sterimol/L: 15.918 
 
 Surface and Volume Properties
  Accessible surface: 507.802  Positive charged surface: 294.525  Negative charged surface: 213.278  Volume: 265.875
  Hydrophobic surface: 423.275  Hydrophilic surface: 84.527
 
 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:


MMs00755174
CHEMBRIDGE-ZINC03876219