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IBS-ZINC00543762

 MMsINC code: MMs01751750
Type: Neutral
Formula: C13H24N2O4
SMILES:   O1C(CN(CC1C)C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C13H24N2O4/c1-8(2)5-11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=41.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.345 g/mol  logS: -1.9995  SlogP: 1.3045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160719  Sterimol/B1: 2.25158  Sterimol/B2: 2.49436  Sterimol/B3: 5.28134
  Sterimol/B4: 7.41189  Sterimol/L: 13.0316 
 
 Surface and Volume Properties
  Accessible surface: 520.378  Positive charged surface: 368.03  Negative charged surface: 152.348  Volume: 269.5
  Hydrophobic surface: 318.591  Hydrophilic surface: 201.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01751751
IBS-ZINC00543762