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PUBCHEM-ZINC03793897

 MMsINC code: MMs03076339
Type: Ionized
Formula: C16H7N2O5-
SMILES:   O1C2=CC(=O)C=3NC(=CC(=O)C=3C2=Nc2c1cccc2)C(=O)[O-]
InChI:   InChI=1/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=73.5232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.241 g/mol  logS: -5.06726  SlogP: -0.3217  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.93168e-08  Sterimol/B1: 2.09751  Sterimol/B2: 2.09761  Sterimol/B3: 2.9269
  Sterimol/B4: 6.40058  Sterimol/L: 15.7447 
 
 Surface and Volume Properties
  Accessible surface: 481.012  Positive charged surface: 223.641  Negative charged surface: 257.372  Volume: 257
  Hydrophobic surface: 285.446  Hydrophilic surface: 195.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03076338
PUBCHEM-ZINC03793897