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BACHEM-ZINC02560850

 MMsINC code: MMs00483963
Type: Ionized
Formula: C13H22N3O6-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)NCC(=O)N(CC(=O)[O-])C)C
InChI:   InChI=1/C13H23N3O6/c1-8(15-12(21)22-13(2,3)4)11(20)14-6-9(17)16(5)7-10(18)19/h8H,6-7H2,1-5H3,(H,14,20)(H,15,21)(H,18,19)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -1.64421  SlogP: -1.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414506  Sterimol/B1: 2.35807  Sterimol/B2: 2.53812  Sterimol/B3: 4.51736
  Sterimol/B4: 5.7318  Sterimol/L: 18.1903 
 
 Surface and Volume Properties
  Accessible surface: 590.943  Positive charged surface: 393.648  Negative charged surface: 197.294  Volume: 298.5
  Hydrophobic surface: 325.456  Hydrophilic surface: 265.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00483962
BACHEM-ZINC02560850