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ASINEX-ZINC00803241

 MMsINC code: MMs00171297
Type: Neutral
Formula: C12H12N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=52.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.43918  SlogP: 1.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923423  Sterimol/B1: 2.04538  Sterimol/B2: 2.38319  Sterimol/B3: 2.43087
  Sterimol/B4: 7.44212  Sterimol/L: 15.3984 
 
 Surface and Volume Properties
  Accessible surface: 465.327  Positive charged surface: 318.289  Negative charged surface: 147.038  Volume: 223.375
  Hydrophobic surface: 281.503  Hydrophilic surface: 183.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00171298
ASINEX-ZINC00803241