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ASINEX-ZINC05018731

 MMsINC code: MMs00437416
Type: Neutral
Formula: C12H10N2O5
SMILES:   Oc1ccc(cc1)\C=C/1\NC(=O)N(CC(O)=O)C\1=O
InChI:   InChI=1/C12H10N2O5/c15-8-3-1-7(2-4-8)5-9-11(18)14(6-10(16)17)12(19)13-9/h1-5,15H,6H2,(H,13,19)(H,16,17)/b9-5+

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Potential Energy
Epot(MMFF94)=35.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -2.00765  SlogP: 0.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877324  Sterimol/B1: 2.1871  Sterimol/B2: 3.80459  Sterimol/B3: 4.38765
  Sterimol/B4: 4.81115  Sterimol/L: 13.404 
 
 Surface and Volume Properties
  Accessible surface: 456.93  Positive charged surface: 266.824  Negative charged surface: 190.106  Volume: 221.25
  Hydrophobic surface: 210.704  Hydrophilic surface: 246.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00437417
ASINEX-ZINC05018731