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IBS-ZINC00543763

 MMsINC code: MMs01751753
Type: Ionized
Formula: C13H23N2O4-
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)/p-1/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.25995  SlogP: -0.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208092  Sterimol/B1: 2.27675  Sterimol/B2: 3.9981  Sterimol/B3: 4.07674
  Sterimol/B4: 7.90846  Sterimol/L: 12.1157 
 
 Surface and Volume Properties
  Accessible surface: 511.536  Positive charged surface: 350.533  Negative charged surface: 161.003  Volume: 271
  Hydrophobic surface: 318.723  Hydrophilic surface: 192.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01751752
IBS-ZINC00543763