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ASINEX-ZINC02544994

 MMsINC code: MMs00274579
Type: Neutral
Formula: C12H12N2O4
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)

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Potential Energy
Epot(MMFF94)=55.7878 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: 0.00986762  Sterimol/B1: 2.37425  Sterimol/B2: 2.37727  Sterimol/B3: 2.49981
  Sterimol/B4: 8.31801  Sterimol/L: 14.279 
 
 Surface and Volume Properties
  Accessible surface: 465.21  Positive charged surface: 324.611  Negative charged surface: 140.599  Volume: 224.625
  Hydrophobic surface: 287.356  Hydrophilic surface: 177.854
 
 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


MMs00274580
ASINEX-ZINC02544994