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PUBCHEM-ZINC03874569

 MMsINC code: MMs03082456
Type: Ionized
Formula: C16H29N2O4+
SMILES:   O(C(CC)CC)C1C=C(CC([NH3+])C1NC(=O)C)C(OCC)=O
InChI:   InChI=1/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/p+1/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=18.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -1.91959  SlogP: 0.5686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170626  Sterimol/B1: 2.71877  Sterimol/B2: 5.26069  Sterimol/B3: 6.41226
  Sterimol/B4: 6.60848  Sterimol/L: 15.124 
 
 Surface and Volume Properties
  Accessible surface: 593.731  Positive charged surface: 454.565  Negative charged surface: 139.166  Volume: 323.75
  Hydrophobic surface: 413.775  Hydrophilic surface: 179.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03082455
PUBCHEM-ZINC03874569