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CHEMBRIDGE-ZINC02276608

 MMsINC code: MMs00705879
Type: Neutral
Formula: C21H12N2O9
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.332 g/mol  logS: -4.54907  SlogP: 0.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391772  Sterimol/B1: 2.59515  Sterimol/B2: 3.06549  Sterimol/B3: 3.72016
  Sterimol/B4: 9.23827  Sterimol/L: 15.3854 
 
 Surface and Volume Properties
  Accessible surface: 647.088  Positive charged surface: 333.808  Negative charged surface: 313.281  Volume: 351.25
  Hydrophobic surface: 257.818  Hydrophilic surface: 389.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00705880
CHEMBRIDGE-ZINC02276608