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PUBCHEM-ZINC00447102

 MMsINC code: MMs02685303
Type: Ionized
Formula: C10H9N2O3-
SMILES:   Oc1cc2[nH]c(nc2cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H10N2O3/c13-6-1-2-7-8(5-6)12-9(11-7)3-4-10(14)15/h1-2,5,13H,3-4H2,(H,11,12)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.26352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.193 g/mol  logS: -1.44769  SlogP: -0.04903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446928  Sterimol/B1: 3.00387  Sterimol/B2: 3.24381  Sterimol/B3: 3.34007
  Sterimol/B4: 4.61292  Sterimol/L: 13.7069 
 
 Surface and Volume Properties
  Accessible surface: 398.78  Positive charged surface: 223.289  Negative charged surface: 175.491  Volume: 181.25
  Hydrophobic surface: 209.198  Hydrophilic surface: 189.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02685302
PUBCHEM-ZINC00447102