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CHEMBRIDGE-ZINC04551658

 MMsINC code: MMs00771486
Type: Ionized
Formula: C19H12N2O7-2
SMILES:   O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-
]
InChI:   InChI=1/C19H14N2O7/c22-15-5-6-16(23)21(15)14-3-1-10(2-4-14)17(24)20-13-8-11(18(25)26)7-12(9-13)19(27)28/h1-4,7-9H,5-6H2,(H,20,24)(H,25,26)(H,27,28)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.312 g/mol  logS: -4.21066  SlogP: -0.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199834  Sterimol/B1: 2.89279  Sterimol/B2: 3.42229  Sterimol/B3: 3.75805
  Sterimol/B4: 7.1827  Sterimol/L: 18.4156 
 
 Surface and Volume Properties
  Accessible surface: 603.433  Positive charged surface: 268.675  Negative charged surface: 334.757  Volume: 323
  Hydrophobic surface: 306.884  Hydrophilic surface: 296.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00771485
CHEMBRIDGE-ZINC04551658