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IBS-ZINC02273625

 MMsINC code: MMs01821050
Type: Ionized
Formula: C10H7O4-
SMILES:   O=C(\C=C(\O)/C(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)/p-1/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.162 g/mol  logS: -2.12598  SlogP: 0.0611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154663  Sterimol/B1: 3.08404  Sterimol/B2: 3.31351  Sterimol/B3: 3.7735
  Sterimol/B4: 5.30611  Sterimol/L: 10.912 
 
 Surface and Volume Properties
  Accessible surface: 370.225  Positive charged surface: 163.382  Negative charged surface: 206.843  Volume: 170.75
  Hydrophobic surface: 215.916  Hydrophilic surface: 154.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01821047
IBS-ZINC02273625