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PUBCHEM-ZINC06512983

 MMsINC code: MMs03777402
Type: Neutral
Formula: C14H10O4
SMILES:   o1cccc1\C=C(/C(=C\c1occc1)/C=O)\C=O
InChI:   InChI=1/C14H10O4/c15-9-11(7-13-3-1-5-17-13)12(10-16)8-14-4-2-6-18-14/h1-10H/b11-7-,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.23 g/mol  logS: -3.7254  SlogP: 2.7374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135319  Sterimol/B1: 2.46041  Sterimol/B2: 3.43776  Sterimol/B3: 3.88132
  Sterimol/B4: 8.28905  Sterimol/L: 12.032 
 
 Surface and Volume Properties
  Accessible surface: 442.637  Positive charged surface: 233.373  Negative charged surface: 209.264  Volume: 225.5
  Hydrophobic surface: 341.29  Hydrophilic surface: 101.347
 
 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.