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IBS-ZINC02077861

 MMsINC code: MMs01781647
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CCC=C1CCCCC
InChI:   InChI=1/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.17605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.41822  SlogP: 2.856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763894  Sterimol/B1: 2.80679  Sterimol/B2: 3.40407  Sterimol/B3: 3.69234
  Sterimol/B4: 3.97233  Sterimol/L: 12.8139 
 
 Surface and Volume Properties
  Accessible surface: 388.873  Positive charged surface: 277.074  Negative charged surface: 111.799  Volume: 176.375
  Hydrophobic surface: 308.28  Hydrophilic surface: 80.593
 
 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.