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PUBCHEM-ZINC06030617

 MMsINC code: MMs03503125
Type: Neutral
Formula: C9H14O
SMILES:   O(C)C=1CC(CC(C=1)=C)C
InChI:   InChI=1/C9H14O/c1-7-4-8(2)6-9(5-7)10-3/h5,8H,1,4,6H2,2-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.94516  SlogP: 2.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814434  Sterimol/B1: 2.71779  Sterimol/B2: 2.78364  Sterimol/B3: 3.09634
  Sterimol/B4: 5.97274  Sterimol/L: 10.7077 
 
 Surface and Volume Properties
  Accessible surface: 348.405  Positive charged surface: 250.454  Negative charged surface: 97.951  Volume: 157
  Hydrophobic surface: 280.542  Hydrophilic surface: 67.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.