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PUBCHEM-ZINC02518858

 MMsINC code: MMs02891807
Type: Neutral
Formula: C9H12O
SMILES:   o1c(ccc1C)CCC=C
InChI:   InChI=1/C9H12O/c1-3-4-5-9-7-6-8(2)10-9/h3,6-7H,1,4-5H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.48992  SlogP: 2.70659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062598  Sterimol/B1: 2.30527  Sterimol/B2: 2.46186  Sterimol/B3: 3.27032
  Sterimol/B4: 4.59167  Sterimol/L: 12.6543 
 
 Surface and Volume Properties
  Accessible surface: 366.884  Positive charged surface: 225.183  Negative charged surface: 141.701  Volume: 155.875
  Hydrophobic surface: 307.964  Hydrophilic surface: 58.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.