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PUBCHEM-ZINC05424117

 MMsINC code: MMs03265680
Type: Tautomer
Formula: C9H12O3
SMILES:   OC1=CC(C)(C)C(=O)C(C)C1=O
InChI:   InChI=1/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h4-5,10H,1-3H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.95113  SlogP: 1.2424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.34421  Sterimol/B1: 2.37524  Sterimol/B2: 2.85379  Sterimol/B3: 4.28023
  Sterimol/B4: 6.13642  Sterimol/L: 9.12972 
 
 Surface and Volume Properties
  Accessible surface: 338.778  Positive charged surface: 203.452  Negative charged surface: 135.326  Volume: 162.625
  Hydrophobic surface: 168.061  Hydrophilic surface: 170.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03265679
PUBCHEM-ZINC05424117