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ASINEX-ZINC04976748

 MMsINC code: MMs00420364
Type: Neutral
Formula: C15H14N2O6
SMILES:   o1cccc1C(=O)N\C(=C/c1occc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C15H14N2O6/c1-9(15(20)21)16-13(18)11(8-10-4-2-6-22-10)17-14(19)12-5-3-7-23-12/h2-9H,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-8+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=62.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.285 g/mol  logS: -3.86904  SlogP: 1.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491888  Sterimol/B1: 2.57623  Sterimol/B2: 3.20434  Sterimol/B3: 4.0215
  Sterimol/B4: 8.90009  Sterimol/L: 15.1199 
 
 Surface and Volume Properties
  Accessible surface: 539.751  Positive charged surface: 290.141  Negative charged surface: 249.61  Volume: 279.375
  Hydrophobic surface: 368.982  Hydrophilic surface: 170.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00420365
ASINEX-ZINC04976748