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PUBCHEM-ZINC05457783

 MMsINC code: MMs03275485
Type: Neutral
Formula: C9H14O2
SMILES:   OC1CC(C)(C)C(=O)C(=C1)C
InChI:   InChI=1/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7,10H,5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -0.87819  SlogP: 1.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265134  Sterimol/B1: 2.60956  Sterimol/B2: 3.20687  Sterimol/B3: 3.46147
  Sterimol/B4: 6.12434  Sterimol/L: 9.69974 
 
 Surface and Volume Properties
  Accessible surface: 343.27  Positive charged surface: 226.111  Negative charged surface: 117.159  Volume: 161.5
  Hydrophobic surface: 222.837  Hydrophilic surface: 120.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.