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IBS-ZINC02424310

 MMsINC code: MMs01859550
Type: Ionized
Formula: C13H26N3O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C13H25N3O4/c1-10(2)11(12(17)19-3)15-13(18)14-4-5-16-6-8-20-9-7-16/h10-11H,4-9H2,1-3H3,(H2,14,15,18)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.368 g/mol  logS: -0.90823  SlogP: -1.6017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567683  Sterimol/B1: 2.50608  Sterimol/B2: 2.88878  Sterimol/B3: 4.01046
  Sterimol/B4: 6.48702  Sterimol/L: 17.1662 
 
 Surface and Volume Properties
  Accessible surface: 566.482  Positive charged surface: 471.158  Negative charged surface: 95.3243  Volume: 292.375
  Hydrophobic surface: 406.972  Hydrophilic surface: 159.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01859549
IBS-ZINC02424310