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PUBCHEM-ZINC05599447

 MMsINC code: MMs03319485
Type: Neutral
Formula: C12H18O
SMILES:   OC(C(C)C)(CC)c1ccccc1
InChI:   InChI=1/C12H18O/c1-4-12(13,10(2)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -2.41563  SlogP: 3.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239588  Sterimol/B1: 2.34882  Sterimol/B2: 2.89326  Sterimol/B3: 3.83006
  Sterimol/B4: 7.02043  Sterimol/L: 11.1047 
 
 Surface and Volume Properties
  Accessible surface: 385.048  Positive charged surface: 250.95  Negative charged surface: 134.098  Volume: 201.5
  Hydrophobic surface: 305.339  Hydrophilic surface: 79.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.