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NCID-ZINC04778064

 MMsINC code: MMs02405263
Type: Ionized
Formula: C16H32N3O4+
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C([NH3+])C(C)C)C(C)C)C(C)C)C
InChI:   InChI=1/C16H31N3O4/c1-8(2)11(17)14(20)18-12(9(3)4)15(21)19-13(10(5)6)16(22)23-7/h8-13H,17H2,1-7H3,(H,18,20)(H,19,21)/p+1/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.449 g/mol  logS: -2.20307  SlogP: -0.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100396  Sterimol/B1: 2.93473  Sterimol/B2: 3.95834  Sterimol/B3: 5.49417
  Sterimol/B4: 6.45394  Sterimol/L: 16.2 
 
 Surface and Volume Properties
  Accessible surface: 614.425  Positive charged surface: 456.04  Negative charged surface: 158.384  Volume: 348.75
  Hydrophobic surface: 373.353  Hydrophilic surface: 241.072
 
 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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MMs02405262
NCID-ZINC04778064