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PUBCHEM-ZINC05761857

 MMsINC code: MMs03375181
Type: Neutral
Formula: C9H12O
SMILES:   O=C\C=C/C=C/C=C/CC
InChI:   InChI=1/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -3.23038  SlogP: 2.2639  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283178  Sterimol/B1: 2.45885  Sterimol/B2: 3.21123  Sterimol/B3: 3.56226
  Sterimol/B4: 3.56861  Sterimol/L: 13.5366 
 
 Surface and Volume Properties
  Accessible surface: 371.442  Positive charged surface: 217.557  Negative charged surface: 153.885  Volume: 157.375
  Hydrophobic surface: 270.938  Hydrophilic surface: 100.504
 
 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.