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PUBCHEM-ZINC06022038

 MMsINC code: MMs03497233
Type: Neutral
Formula: C11H12O
SMILES:   OC(C1CC1=C)c1ccccc1
InChI:   InChI=1/C11H12O/c1-8-7-10(8)11(12)9-5-3-2-4-6-9/h2-6,10-12H,1,7H2/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.216 g/mol  logS: -1.76241  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933625  Sterimol/B1: 2.22456  Sterimol/B2: 2.40336  Sterimol/B3: 3.53706
  Sterimol/B4: 5.76605  Sterimol/L: 11.2558 
 
 Surface and Volume Properties
  Accessible surface: 377.187  Positive charged surface: 212.232  Negative charged surface: 164.955  Volume: 177.375
  Hydrophobic surface: 301.99  Hydrophilic surface: 75.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.