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PUBCHEM-ZINC05841903

 MMsINC code: MMs03411228
Type: Neutral
Formula: C12H18O
SMILES:   Oc1ccccc1C(CCC)CC
InChI:   InChI=1/C12H18O/c1-3-7-10(4-2)11-8-5-6-9-12(11)13/h5-6,8-10,13H,3-4,7H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.7595  SlogP: 3.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328898  Sterimol/B1: 3.26285  Sterimol/B2: 3.87069  Sterimol/B3: 4.24292
  Sterimol/B4: 6.23996  Sterimol/L: 10.5678 
 
 Surface and Volume Properties
  Accessible surface: 403.013  Positive charged surface: 275.9  Negative charged surface: 127.113  Volume: 203.75
  Hydrophobic surface: 326.472  Hydrophilic surface: 76.541
 
 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.