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IBS-ZINC02406197

 MMsINC code: MMs01853639
Type: Ionized
Formula: C12H24N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)NC(C(OC)=O)C
InChI:   InChI=1/C12H23N3O4/c1-10(11(16)18-2)14-12(17)13-4-3-5-15-6-8-19-9-7-15/h10H,3-9H2,1-2H3,(H2,13,14,17)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.341 g/mol  logS: -0.70646  SlogP: -1.8477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305053  Sterimol/B1: 2.66027  Sterimol/B2: 2.80785  Sterimol/B3: 3.35043
  Sterimol/B4: 6.14556  Sterimol/L: 18.6737 
 
 Surface and Volume Properties
  Accessible surface: 558.389  Positive charged surface: 469.871  Negative charged surface: 88.5184  Volume: 273.75
  Hydrophobic surface: 399.345  Hydrophilic surface: 159.044
 
 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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MMs01853638
IBS-ZINC02406197