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PUBCHEM-ZINC05454521

 MMsINC code: MMs03273939
Type: Neutral
Formula: C11H14O
SMILES:   Oc1cc2c(CCC2(C)C)cc1
InChI:   InChI=1/C11H14O/c1-11(2)6-5-8-3-4-9(12)7-10(8)11/h3-4,7,12H,5-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -3.41439  SlogP: 2.61597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191012  Sterimol/B1: 2.15449  Sterimol/B2: 3.29933  Sterimol/B3: 4.81838
  Sterimol/B4: 4.86955  Sterimol/L: 9.80257 
 
 Surface and Volume Properties
  Accessible surface: 362.235  Positive charged surface: 241.012  Negative charged surface: 121.223  Volume: 175.75
  Hydrophobic surface: 275.464  Hydrophilic surface: 86.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.