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PUBCHEM-ZINC01642036

 MMsINC code: MMs02817393
Type: Neutral
Formula: C15H12O4
SMILES:   o1cccc1\C=C/C(=O)CC(=O)\C=C/c1occc1
InChI:   InChI=1/C15H12O4/c16-12(5-7-14-3-1-9-18-14)11-13(17)6-8-15-4-2-10-19-15/h1-10H,11H2/b7-5-,8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.257 g/mol  logS: -4.18574  SlogP: 3.1275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430158  Sterimol/B1: 2.43955  Sterimol/B2: 2.66015  Sterimol/B3: 3.05508
  Sterimol/B4: 6.9469  Sterimol/L: 12.854 
 
 Surface and Volume Properties
  Accessible surface: 484.556  Positive charged surface: 263.533  Negative charged surface: 221.023  Volume: 240
  Hydrophobic surface: 447.884  Hydrophilic surface: 36.672
 
 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.