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PUBCHEM-ZINC02560465

 MMsINC code: MMs02901073
Type: Neutral
Formula: C9H16O
SMILES:   OC\C=C\C=C\CCCC
InChI:   InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5+,8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.31373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.89301  SlogP: 2.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506572  Sterimol/B1: 2.12963  Sterimol/B2: 2.49763  Sterimol/B3: 3.48974
  Sterimol/B4: 3.79127  Sterimol/L: 14.8158 
 
 Surface and Volume Properties
  Accessible surface: 398.537  Positive charged surface: 290.634  Negative charged surface: 107.903  Volume: 169.125
  Hydrophobic surface: 286.318  Hydrophilic surface: 112.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.