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PUBCHEM-ZINC06071087

 MMsINC code: MMs03523921
Type: Neutral
Formula: C10H14O2
SMILES:   OC(CO)(C)c1ccc(cc1)C
InChI:   InChI=1/C10H14O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3-6,11-12H,7H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.75449  SlogP: 1.50632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11688  Sterimol/B1: 3.17768  Sterimol/B2: 3.35201  Sterimol/B3: 3.49937
  Sterimol/B4: 4.08197  Sterimol/L: 11.5903 
 
 Surface and Volume Properties
  Accessible surface: 375.829  Positive charged surface: 242.034  Negative charged surface: 133.795  Volume: 175.125
  Hydrophobic surface: 273.23  Hydrophilic surface: 102.599
 
 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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Ions/Tautomers related molecules: no related molecules available.