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ASINEX-ZINC03893337

 MMsINC code: MMs00292138
Type: Neutral
Formula: C13H15NO4
SMILES:   O=C1N(CCCC(O)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)/t7-,8+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=87.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -0.61744  SlogP: 0.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101902  Sterimol/B1: 3.09002  Sterimol/B2: 3.88909  Sterimol/B3: 4.11393
  Sterimol/B4: 4.5041  Sterimol/L: 14.4308 
 
 Surface and Volume Properties
  Accessible surface: 457.549  Positive charged surface: 295.723  Negative charged surface: 161.825  Volume: 224.5
  Hydrophobic surface: 256.838  Hydrophilic surface: 200.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00292139
ASINEX-ZINC03893337