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PUBCHEM-ZINC02384607

 MMsINC code: MMs02886389
Type: Neutral
Formula: C10H12O4
SMILES:   O1C=CC(=O)C(OC(=O)C(C)C)=C1C
InChI:   InChI=1/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -2.05619  SlogP: 1.5301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118058  Sterimol/B1: 2.05223  Sterimol/B2: 3.45403  Sterimol/B3: 3.6888
  Sterimol/B4: 6.64489  Sterimol/L: 12.1389 
 
 Surface and Volume Properties
  Accessible surface: 397.349  Positive charged surface: 230.675  Negative charged surface: 166.674  Volume: 187.25
  Hydrophobic surface: 306.727  Hydrophilic surface: 90.622
 
 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.