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PUBCHEM-ZINC06117724

 MMsINC code: MMs03546747
Type: Ionized
Formula: C11H9N2O4-
SMILES:   OC(Cc1c2c(n(N=O)c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C11H10N2O4/c14-10(11(15)16)5-7-6-13(12-17)9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,15,16)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.203 g/mol  logS: -2.19691  SlogP: -0.17593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527337  Sterimol/B1: 2.56539  Sterimol/B2: 2.78213  Sterimol/B3: 3.04659
  Sterimol/B4: 7.92597  Sterimol/L: 12.1051 
 
 Surface and Volume Properties
  Accessible surface: 416.778  Positive charged surface: 177.426  Negative charged surface: 234.638  Volume: 199.375
  Hydrophobic surface: 285.36  Hydrophilic surface: 131.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03546746
PUBCHEM-ZINC06117724