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PUBCHEM-ZINC02011384

 MMsINC code: MMs02849455
Type: Neutral
Formula: C9H16O2
SMILES:   O1C(C)C(O)CC12CCCC2
InChI:   InChI=1/C9H16O2/c1-7-8(10)6-9(11-7)4-2-3-5-9/h7-8,10H,2-6H2,1H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.16438  SlogP: 1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216949  Sterimol/B1: 2.69795  Sterimol/B2: 2.7781  Sterimol/B3: 4.21864
  Sterimol/B4: 4.29925  Sterimol/L: 10.3935 
 
 Surface and Volume Properties
  Accessible surface: 353.348  Positive charged surface: 267.932  Negative charged surface: 85.4163  Volume: 165.5
  Hydrophobic surface: 285.656  Hydrophilic surface: 67.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.