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PUBCHEM-ZINC02047773

 MMsINC code: MMs02865569
Type: Neutral
Formula: C12H12O2
SMILES:   OC(O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C12H12O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12-14H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -2.77344  SlogP: 1.69297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754465  Sterimol/B1: 2.82273  Sterimol/B2: 2.98134  Sterimol/B3: 3.08552
  Sterimol/B4: 6.9514  Sterimol/L: 11.1449 
 
 Surface and Volume Properties
  Accessible surface: 383.51  Positive charged surface: 215.22  Negative charged surface: 158.91  Volume: 185.875
  Hydrophobic surface: 296.438  Hydrophilic surface: 87.072
 
 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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Ions/Tautomers related molecules: no related molecules available.