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CHEMBRIDGE-ZINC04978907

 MMsINC code: MMs00817610
Type: Tautomer
Formula: C13H16O2
SMILES:   O=C(\C=C(/O)\C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C13H16O2/c1-8-5-9(2)13(10(3)6-8)12(15)7-11(4)14/h5-7,14H,1-4H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.29881  SlogP: 3.25636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914939  Sterimol/B1: 3.04594  Sterimol/B2: 4.14544  Sterimol/B3: 4.5274
  Sterimol/B4: 4.93208  Sterimol/L: 13.1151 
 
 Surface and Volume Properties
  Accessible surface: 440.483  Positive charged surface: 271.459  Negative charged surface: 169.024  Volume: 217.25
  Hydrophobic surface: 380.523  Hydrophilic surface: 59.96
 
 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:


MMs00817608
CHEMBRIDGE-ZINC04978907