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PUBCHEM-ZINC02508223

 MMsINC code: MMs02890720
Type: Neutral
Formula: C9H18O
SMILES:   OC(CCC=C(C)C)(C)C
InChI:   InChI=1/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -1.91004  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123412  Sterimol/B1: 2.09552  Sterimol/B2: 2.98667  Sterimol/B3: 3.64981
  Sterimol/B4: 4.77646  Sterimol/L: 11.6546 
 
 Surface and Volume Properties
  Accessible surface: 376.356  Positive charged surface: 266.755  Negative charged surface: 109.601  Volume: 172
  Hydrophobic surface: 290.515  Hydrophilic surface: 85.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.