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PUBCHEM-ZINC02014284

 MMsINC code: MMs02851003
Type: Neutral
Formula: C9H16O2
SMILES:   O(\C(=C/C(=O)CCCC)\C)C
InChI:   InChI=1/C9H16O2/c1-4-5-6-9(10)7-8(2)11-3/h7H,4-6H2,1-3H3/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -1.76105  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377449  Sterimol/B1: 2.63978  Sterimol/B2: 2.765  Sterimol/B3: 3.78021
  Sterimol/B4: 4.26757  Sterimol/L: 13.278 
 
 Surface and Volume Properties
  Accessible surface: 404.724  Positive charged surface: 307.023  Negative charged surface: 97.7005  Volume: 175.875
  Hydrophobic surface: 351.398  Hydrophilic surface: 53.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.