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FRINTON-ZINC02560627

 MMsINC code: MMs01728032
Type: Neutral
Formula: C9H16O
SMILES:   O=C(CC\C=C(/CC)\C)C
InChI:   InChI=1/C9H16O/c1-4-8(2)6-5-7-9(3)10/h6H,4-5,7H2,1-3H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.99224  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0971916  Sterimol/B1: 2.26454  Sterimol/B2: 2.43581  Sterimol/B3: 3.81671
  Sterimol/B4: 4.95146  Sterimol/L: 12.2273 
 
 Surface and Volume Properties
  Accessible surface: 376.063  Positive charged surface: 258.206  Negative charged surface: 117.856  Volume: 167.75
  Hydrophobic surface: 306.399  Hydrophilic surface: 69.664
 
 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.