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PUBCHEM-ZINC06201118

 MMsINC code: MMs03608624
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-/m1/s1

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Potential Energy
Epot(MMFF94)=23.058 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: 0.0629337  Sterimol/B1: 2.22009  Sterimol/B2: 2.66057  Sterimol/B3: 4.68762
  Sterimol/B4: 7.88606  Sterimol/L: 17.2556 
 
 Surface and Volume Properties
  Accessible surface: 602.816  Positive charged surface: 501.934  Negative charged surface: 100.881  Volume: 310.625
  Hydrophobic surface: 442.885  Hydrophilic surface: 159.931
 
 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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Parent related molecule:


MMs03608623
PUBCHEM-ZINC06201118