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ACROSORGANICS-ZINC02012062

 MMsINC code: MMs00012303
Type: Neutral
Formula: C9H16O
SMILES:   OC\C=C\CC\C=C\CC
InChI:   InChI=1/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.25331  SlogP: 2.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562544  Sterimol/B1: 2.19453  Sterimol/B2: 2.62667  Sterimol/B3: 3.14447
  Sterimol/B4: 4.61111  Sterimol/L: 13.7594 
 
 Surface and Volume Properties
  Accessible surface: 401.989  Positive charged surface: 298.125  Negative charged surface: 103.864  Volume: 170.625
  Hydrophobic surface: 269.649  Hydrophilic surface: 132.34
 
 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.