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PUBCHEM-ZINC02567758

 MMsINC code: MMs02902239
Type: Neutral
Formula: C10H12O4
SMILES:   O1C=CC(=O)C(OC(=O)CCC)=C1C
InChI:   InChI=1/C10H12O4/c1-3-4-9(12)14-10-7(2)13-6-5-8(10)11/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -2.36964  SlogP: 1.6742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497317  Sterimol/B1: 2.89066  Sterimol/B2: 3.0479  Sterimol/B3: 4.15727
  Sterimol/B4: 4.40422  Sterimol/L: 13.2893 
 
 Surface and Volume Properties
  Accessible surface: 409.044  Positive charged surface: 233.116  Negative charged surface: 175.928  Volume: 184.5
  Hydrophobic surface: 323.142  Hydrophilic surface: 85.902
 
 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.