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PUBCHEM-ZINC02047295

 MMsINC code: MMs02865318
Type: Neutral
Formula: C11H8N2O5
SMILES:   OC(=O)c1cc2c([nH]cc2)cc1NC(=O)C(O)=O
InChI:   InChI=1/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.194 g/mol  logS: -1.84211  SlogP: 0.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138344  Sterimol/B1: 2.51624  Sterimol/B2: 2.51748  Sterimol/B3: 4.11676
  Sterimol/B4: 6.10474  Sterimol/L: 13.2319 
 
 Surface and Volume Properties
  Accessible surface: 425.13  Positive charged surface: 224.682  Negative charged surface: 195.435  Volume: 203.125
  Hydrophobic surface: 143.744  Hydrophilic surface: 281.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865319
PUBCHEM-ZINC02047295