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CHEMDIV-ZINC05100339

MMsINC code: MMs00989193

Type: Ionized
Formula: C14H11NO6-2
SMILES:   O=C1N(C(C(C)C)C(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C14H13NO6/c1-6(2)10(14(20)21)15-11(16)8-4-3-7(13(18)19)5-9(8)12(15)17/h3-6,10H,1-2H3,(H,18,19)(H,20,21)/p-2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.243 g/mol  logS: -3.15162  SlogP: -1.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118631  Sterimol/B1: 2.25479  Sterimol/B2: 3.91121  Sterimol/B3: 4.47596
  Sterimol/B4: 6.63022  Sterimol/L: 14.6258 
 
 Surface and Volume Properties
  Accessible surface: 472.687  Positive charged surface: 207.4  Negative charged surface: 265.286  Volume: 246.5
  Hydrophobic surface: 215.392  Hydrophilic surface: 257.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00989192
CHEMDIV-ZINC05100339