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PUBCHEM-ZINC02567419

 MMsINC code: MMs02902204
Type: Neutral
Formula: C9H16O2
SMILES:   O(C(=O)CCCCC=C)CC
InChI:   InChI=1/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.91321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.24333  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358284  Sterimol/B1: 2.43187  Sterimol/B2: 2.48276  Sterimol/B3: 3.02688
  Sterimol/B4: 3.56712  Sterimol/L: 15.5736 
 
 Surface and Volume Properties
  Accessible surface: 415.03  Positive charged surface: 295.272  Negative charged surface: 119.758  Volume: 177.75
  Hydrophobic surface: 299.244  Hydrophilic surface: 115.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.