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PUBCHEM-ZINC00121584

 MMsINC code: MMs02633888
Type: Neutral
Formula: C13H10O4
SMILES:   O1C(c2c(cccc2)C1=O)=C(C(=O)C)C(=O)C
InChI:   InChI=1/C13H10O4/c1-7(14)11(8(2)15)12-9-5-3-4-6-10(9)13(16)17-12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.219 g/mol  logS: -3.4676  SlogP: 1.7461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039604  Sterimol/B1: 2.95554  Sterimol/B2: 3.29174  Sterimol/B3: 4.46948
  Sterimol/B4: 4.96629  Sterimol/L: 12.337 
 
 Surface and Volume Properties
  Accessible surface: 418.455  Positive charged surface: 215.933  Negative charged surface: 202.523  Volume: 210.375
  Hydrophobic surface: 291.203  Hydrophilic surface: 127.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.