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ASINEX-ZINC03900922

 MMsINC code: MMs00293084
Type: Neutral
Formula: C12H17NO4
SMILES:   O=C1N(C(CC)C(O)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=11.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.81387  SlogP: 1.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218967  Sterimol/B1: 2.14534  Sterimol/B2: 2.87504  Sterimol/B3: 4.95863
  Sterimol/B4: 6.32627  Sterimol/L: 11.6613 
 
 Surface and Volume Properties
  Accessible surface: 419.392  Positive charged surface: 277.728  Negative charged surface: 141.665  Volume: 220.875
  Hydrophobic surface: 263.968  Hydrophilic surface: 155.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00293085
ASINEX-ZINC03900922