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CHEMBRIDGE-ZINC02276608

 MMsINC code: MMs00705880
Type: Ionized
Formula: C21H10N2O9-2
SMILES:   O=C1N(CC(=O)[O-])C(=O)c2c1cc(cc2)C(=O)c1cc2c(cc1)C(=O)N(CC(=
O)[O-])C2=O
InChI:   InChI=1/C21H12N2O9/c24-15(25)7-22-18(29)11-3-1-9(5-13(11)20(22)31)17(28)10-2-4-12-14(6-10)21(32)23(19(12)30)8-16(26)27/h1-6H,7-8H2,(H,24,25)(H,26,27)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.316 g/mol  logS: -5.06997  SlogP: -2.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473239  Sterimol/B1: 2.51837  Sterimol/B2: 3.01064  Sterimol/B3: 4.2194
  Sterimol/B4: 8.55136  Sterimol/L: 16.628 
 
 Surface and Volume Properties
  Accessible surface: 638.98  Positive charged surface: 278.001  Negative charged surface: 360.979  Volume: 345.875
  Hydrophobic surface: 275.728  Hydrophilic surface: 363.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00705879
CHEMBRIDGE-ZINC02276608