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PUBCHEM-ZINC06071120

 MMsINC code: MMs03523961
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1484 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: 0.118002  Sterimol/B1: 3.17361  Sterimol/B2: 3.35515  Sterimol/B3: 3.51791
  Sterimol/B4: 4.07052  Sterimol/L: 11.5904 
 
 Surface and Volume Properties
  Accessible surface: 374.966  Positive charged surface: 241.712  Negative charged surface: 133.254  Volume: 174.625
  Hydrophobic surface: 272.863  Hydrophilic surface: 102.103
 
 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.