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NCID-ZINC01678815

 MMsINC code: MMs02313496
Type: Ionized
Formula: C16H10O4-2
SMILES:   O=C([O-])C(C(=O)[O-])=C\C=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12O4/c17-15(18)14(16(19)20)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-10H,(H,17,18)(H,19,20)/p-2/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.252 g/mol  logS: -5.39703  SlogP: 0.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380548  Sterimol/B1: 3.28628  Sterimol/B2: 3.29833  Sterimol/B3: 3.67364
  Sterimol/B4: 6.72378  Sterimol/L: 15.0401 
 
 Surface and Volume Properties
  Accessible surface: 490.503  Positive charged surface: 194.231  Negative charged surface: 286.29  Volume: 249.375
  Hydrophobic surface: 317.268  Hydrophilic surface: 173.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02313495
NCID-ZINC01678815