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PUBCHEM-ZINC02041262

 MMsINC code: MMs02863083
Type: Neutral
Formula: C8H16O2
SMILES:   O1C(CC)(CO)C1CCC
InChI:   InChI=1/C8H16O2/c1-3-5-7-8(4-2,6-9)10-7/h7,9H,3-6H2,1-2H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.25266  SlogP: 1.3264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779884  Sterimol/B1: 2.95157  Sterimol/B2: 3.21586  Sterimol/B3: 3.85106
  Sterimol/B4: 4.61273  Sterimol/L: 11.3085 
 
 Surface and Volume Properties
  Accessible surface: 364.187  Positive charged surface: 272.39  Negative charged surface: 91.797  Volume: 161.875
  Hydrophobic surface: 250.755  Hydrophilic surface: 113.432
 
 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.