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ASINEX-ZINC03748320

 MMsINC code: MMs00290103
Type: Ionized
Formula: C12H11N2O4-
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]nc(c1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O4/c1-17-7-3-4-8(11(5-7)18-2)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=75.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.23 g/mol  logS: -2.69963  SlogP: 0.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113782  Sterimol/B1: 2.38872  Sterimol/B2: 2.39488  Sterimol/B3: 2.92168
  Sterimol/B4: 7.20049  Sterimol/L: 15.3032 
 
 Surface and Volume Properties
  Accessible surface: 449.431  Positive charged surface: 281.497  Negative charged surface: 167.934  Volume: 220.625
  Hydrophobic surface: 295.221  Hydrophilic surface: 154.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00290102
ASINEX-ZINC03748320