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PUBCHEM-ZINC06616843

 MMsINC code: MMs03822136
Type: Ionized
Formula: C15H27N4O5+
SMILES:   OC1C(NC(=O)C([NH3+])C(C)C)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C15H26N4O5/c1-6(2)11(16)15(24)19-9-4-8(5-10(20)12(9)21)14(23)18-7(3)13(17)22/h4,6-7,9-12,20-21H,5,16H2,1-3H3,(H2,17,22)(H,18,23)(H,19,24)/p+1/t7-,9+,10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=46.0133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.404 g/mol  logS: -1.08026  SlogP: -3.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536724  Sterimol/B1: 2.63537  Sterimol/B2: 3.94855  Sterimol/B3: 4.48695
  Sterimol/B4: 6.2787  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 610.012  Positive charged surface: 421.352  Negative charged surface: 188.66  Volume: 327.25
  Hydrophobic surface: 251.627  Hydrophilic surface: 358.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs03822135
PUBCHEM-ZINC06616843