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ASINEX-ZINC03748320

 MMsINC code: MMs00290102
Type: Neutral
Formula: C12H12N2O4
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)

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Potential Energy
Epot(MMFF94)=69.7417 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: 0.0286837  Sterimol/B1: 2.22368  Sterimol/B2: 2.72316  Sterimol/B3: 2.89464
  Sterimol/B4: 7.41569  Sterimol/L: 15.4993 
 
 Surface and Volume Properties
  Accessible surface: 465.168  Positive charged surface: 317.932  Negative charged surface: 147.237  Volume: 221.75
  Hydrophobic surface: 289.119  Hydrophilic surface: 176.049
 
 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


MMs00290103
ASINEX-ZINC03748320