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PUBCHEM-ZINC05855068

 MMsINC code: MMs03419154
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)CC\C=C\CC=C)CC
InChI:   InChI=1/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.54098  SlogP: 2.462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415081  Sterimol/B1: 2.72213  Sterimol/B2: 2.76275  Sterimol/B3: 3.19267
  Sterimol/B4: 4.52225  Sterimol/L: 15.7657 
 
 Surface and Volume Properties
  Accessible surface: 439.515  Positive charged surface: 304.477  Negative charged surface: 135.038  Volume: 189.875
  Hydrophobic surface: 306.281  Hydrophilic surface: 133.234
 
 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.