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PUBCHEM-ZINC02003148

 MMsINC code: MMs02844758
Type: Neutral
Formula: C12H18O
SMILES:   OC(CC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C12H18O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9,12-13H,4H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.18924  SlogP: 3.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980005  Sterimol/B1: 3.23643  Sterimol/B2: 3.51434  Sterimol/B3: 3.84902
  Sterimol/B4: 3.93681  Sterimol/L: 13.189 
 
 Surface and Volume Properties
  Accessible surface: 414.487  Positive charged surface: 278.206  Negative charged surface: 136.281  Volume: 203.5
  Hydrophobic surface: 315.391  Hydrophilic surface: 99.096
 
 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.