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PUBCHEM-ZINC06036299

 MMsINC code: MMs03506121
Type: Neutral
Formula: C9H18O
SMILES:   OCC(CCCC(C)=C)C
InChI:   InChI=1/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.15743  SlogP: 2.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864169  Sterimol/B1: 1.969  Sterimol/B2: 2.51816  Sterimol/B3: 3.50917
  Sterimol/B4: 5.03635  Sterimol/L: 12.5903 
 
 Surface and Volume Properties
  Accessible surface: 388.076  Positive charged surface: 286.198  Negative charged surface: 101.878  Volume: 174.625
  Hydrophobic surface: 285.645  Hydrophilic surface: 102.431
 
 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.