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PUBCHEM-ZINC06200885

 MMsINC code: MMs03608392
Type: Ionized
Formula: C14H28N3O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C14H27N3O4/c1-11(2)12(13(18)20-3)16-14(19)15-5-4-6-17-7-9-21-10-8-17/h11-12H,4-10H2,1-3H3,(H2,15,16,19)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=23.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.395 g/mol  logS: -1.11  SlogP: -1.2116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542347  Sterimol/B1: 3.4935  Sterimol/B2: 4.0101  Sterimol/B3: 4.93332
  Sterimol/B4: 5.39613  Sterimol/L: 17.1642 
 
 Surface and Volume Properties
  Accessible surface: 603.867  Positive charged surface: 500.972  Negative charged surface: 102.895  Volume: 307.875
  Hydrophobic surface: 445.014  Hydrophilic surface: 158.853
 
 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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MMs03608391
PUBCHEM-ZINC06200885