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CHEMBRIDGE-ZINC04640342

 MMsINC code: MMs00773933
Type: Tautomer
Formula: C13H14O2
SMILES:   OC=1CC(CC(=O)C=1)c1ccc(cc1)C
InChI:   InChI=1/C13H14O2/c1-9-2-4-10(5-3-9)11-6-12(14)8-13(15)7-11/h2-5,8,11,14H,6-7H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -2.19232  SlogP: 2.88342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117375  Sterimol/B1: 3.37964  Sterimol/B2: 3.7106  Sterimol/B3: 4.095
  Sterimol/B4: 4.3685  Sterimol/L: 13.0309 
 
 Surface and Volume Properties
  Accessible surface: 418.916  Positive charged surface: 236.967  Negative charged surface: 181.948  Volume: 205.75
  Hydrophobic surface: 323.895  Hydrophilic surface: 95.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00773932
CHEMBRIDGE-ZINC04640342