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PUBCHEM-ZINC02043391

 MMsINC code: MMs02864032
Type: Ionized
Formula: C14H28N3O3+
SMILES:   O=C(NC(CC(C)C)C=O)C(NC(=O)C[NH3+])C(CC)C
InChI:   InChI=1/C14H27N3O3/c1-5-10(4)13(17-12(19)7-15)14(20)16-11(8-18)6-9(2)3/h8-11,13H,5-7,15H2,1-4H3,(H,16,20)(H,17,19)/p+1/t10-,11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=42.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -2.44059  SlogP: -0.511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175493  Sterimol/B1: 1.99898  Sterimol/B2: 2.79645  Sterimol/B3: 6.44126
  Sterimol/B4: 7.27318  Sterimol/L: 14.5271 
 
 Surface and Volume Properties
  Accessible surface: 561.622  Positive charged surface: 422.826  Negative charged surface: 138.795  Volume: 303
  Hydrophobic surface: 314.826  Hydrophilic surface: 246.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02864031
PUBCHEM-ZINC02043391