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ASINEX-ZINC04129585

 MMsINC code: MMs00306789
Type: Neutral
Formula: C15H23NO4
SMILES:   O=C1N(C(C(C)C)C(O)=O)C(=O)C2CCC1(C)C2(C)C
InChI:   InChI=1/C15H23NO4/c1-8(2)10(12(18)19)16-11(17)9-6-7-15(5,13(16)20)14(9,3)4/h8-10H,6-7H2,1-5H3,(H,18,19)/t9-,10+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=74.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.41918  SlogP: 1.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211217  Sterimol/B1: 3.80849  Sterimol/B2: 4.06615  Sterimol/B3: 4.12129
  Sterimol/B4: 4.88946  Sterimol/L: 12.0724 
 
 Surface and Volume Properties
  Accessible surface: 458.523  Positive charged surface: 298.68  Negative charged surface: 159.843  Volume: 269.125
  Hydrophobic surface: 273.606  Hydrophilic surface: 184.917
 
 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


MMs00306790
ASINEX-ZINC04129585