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PUBCHEM-ZINC02015497

 MMsINC code: MMs02851822
Type: Neutral
Formula: C10H14O2
SMILES:   OC(C(O)CC)c1ccccc1
InChI:   InChI=1/C10H14O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.48234  SlogP: 1.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110033  Sterimol/B1: 2.1166  Sterimol/B2: 3.55154  Sterimol/B3: 3.84218
  Sterimol/B4: 4.49085  Sterimol/L: 12.3964 
 
 Surface and Volume Properties
  Accessible surface: 367.631  Positive charged surface: 230.866  Negative charged surface: 136.765  Volume: 174.875
  Hydrophobic surface: 284.944  Hydrophilic surface: 82.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.