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PUBCHEM-ZINC05933707

 MMsINC code: MMs03451605
Type: Ionized
Formula: C10H6NO3-
SMILES:   Oc1c2ncccc2c(cc1)C(=O)[O-]
InChI:   InChI=1/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.162 g/mol  logS: -1.84132  SlogP: 0.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113877  Sterimol/B1: 2.41021  Sterimol/B2: 2.59156  Sterimol/B3: 3.48389
  Sterimol/B4: 6.20909  Sterimol/L: 10.2121 
 
 Surface and Volume Properties
  Accessible surface: 344.449  Positive charged surface: 175.252  Negative charged surface: 164.71  Volume: 164.75
  Hydrophobic surface: 204.807  Hydrophilic surface: 139.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03451604
PUBCHEM-ZINC05933707