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PUBCHEM-ZINC02164701

 MMsINC code: MMs02878464
Type: Neutral
Formula: C10H20O
SMILES:   O=CC(CCCCCC)CC
InChI:   InChI=1/C10H20O/c1-3-5-6-7-8-10(4-2)9-11/h9-10H,3-8H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.34602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.12531  SlogP: 3.1819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536211  Sterimol/B1: 2.76082  Sterimol/B2: 3.37481  Sterimol/B3: 3.50665
  Sterimol/B4: 3.89842  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 416.568  Positive charged surface: 315.239  Negative charged surface: 101.329  Volume: 188.25
  Hydrophobic surface: 328.644  Hydrophilic surface: 87.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.