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CHEMBRIDGE-ZINC01208592

 MMsINC code: MMs00688081
Type: Ionized
Formula: C24H18N2O6-2
SMILES:   O=C(Nc1cc(ccc1C)C(=O)[O-])c1cc(ccc1)C(=O)Nc1cc(ccc1C)C(=O)[O
-]
InChI:   InChI=1/C24H20N2O6/c1-13-6-8-17(23(29)30)11-19(13)25-21(27)15-4-3-5-16(10-15)22(28)26-20-12-18(24(31)32)9-7-14(20)2/h3-12H,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.416 g/mol  logS: -6.1055  SlogP: 1.53504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615495  Sterimol/B1: 2.62155  Sterimol/B2: 3.70741  Sterimol/B3: 6.38437
  Sterimol/B4: 6.44948  Sterimol/L: 20.2391 
 
 Surface and Volume Properties
  Accessible surface: 711.194  Positive charged surface: 325.787  Negative charged surface: 385.407  Volume: 397
  Hydrophobic surface: 463.786  Hydrophilic surface: 247.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00688080
CHEMBRIDGE-ZINC01208592