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ASINEX-ZINC02544994

 MMsINC code: MMs00274580
Type: Ionized
Formula: C12H11N2O4-
SMILES:   O(C)c1ccc(OC)cc1-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O4/c1-17-7-3-4-11(18-2)8(5-7)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)=43.6593 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: 0.0474312  Sterimol/B1: 2.55383  Sterimol/B2: 2.90139  Sterimol/B3: 3.23591
  Sterimol/B4: 7.13038  Sterimol/L: 13.9883 
 
 Surface and Volume Properties
  Accessible surface: 461.268  Positive charged surface: 296.835  Negative charged surface: 164.433  Volume: 222.625
  Hydrophobic surface: 294.04  Hydrophilic surface: 167.228
 
 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:


MMs00274579
ASINEX-ZINC02544994