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SIAL-ZINC04566133

 MMsINC code: MMs03923261
Type: Neutral
Formula: C9H16O
SMILES:   O=C(\C(=C\CCC)\CC)C
InChI:   InChI=1/C9H16O/c1-4-6-7-9(5-2)8(3)10/h7H,4-6H2,1-3H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.31849  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962556  Sterimol/B1: 2.56894  Sterimol/B2: 3.35082  Sterimol/B3: 4.25531
  Sterimol/B4: 4.26034  Sterimol/L: 11.7166 
 
 Surface and Volume Properties
  Accessible surface: 365.59  Positive charged surface: 243.888  Negative charged surface: 121.702  Volume: 167.75
  Hydrophobic surface: 273.035  Hydrophilic surface: 92.555
 
 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.