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NCID-ZINC01642777

 MMsINC code: MMs02284478
Type: Ionized
Formula: C15H24N3O6-
SMILES:   O(C(C)(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C15H25N3O6/c1-9(13(21)22)17-12(20)10-6-5-7-18(10)11(19)8-16-14(23)24-15(2,3)4/h9-10H,5-8H2,1-4H3,(H,16,23)(H,17,20)(H,21,22)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.372 g/mol  logS: -2.19659  SlogP: -1.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483469  Sterimol/B1: 2.40141  Sterimol/B2: 3.19785  Sterimol/B3: 3.73558
  Sterimol/B4: 9.03307  Sterimol/L: 17.0876 
 
 Surface and Volume Properties
  Accessible surface: 625.397  Positive charged surface: 417.683  Negative charged surface: 207.714  Volume: 319.75
  Hydrophobic surface: 370.003  Hydrophilic surface: 255.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02284477
NCID-ZINC01642777