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PUBCHEM-ZINC02539543

 MMsINC code: MMs02896456
Type: Neutral
Formula: C13H16O3
SMILES:   o1c2c(c(C(=O)C)c1C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C13H16O3/c1-7(14)11-8(2)16-10-6-13(3,4)5-9(15)12(10)11/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -3.36502  SlogP: 2.94569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118186  Sterimol/B1: 2.36726  Sterimol/B2: 3.26796  Sterimol/B3: 3.47
  Sterimol/B4: 6.43421  Sterimol/L: 11.9779 
 
 Surface and Volume Properties
  Accessible surface: 432.073  Positive charged surface: 259.816  Negative charged surface: 172.257  Volume: 217.875
  Hydrophobic surface: 322.187  Hydrophilic surface: 109.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.