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ANALYTICONDISCOVERY-ZINC04270751

 MMsINC code: MMs00035107
Type: Neutral
Formula: C12H21N3O4
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C)C
InChI:   InChI=1/C12H21N3O4/c1-8(2)13-12(18)14-5-6-15(9(3)16)10(7-14)11(17)19-4/h8,10H,5-7H2,1-4H3,(H,13,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.317 g/mol  logS: -0.78371  SlogP: -0.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657648  Sterimol/B1: 2.50053  Sterimol/B2: 3.98767  Sterimol/B3: 4.79277
  Sterimol/B4: 5.93344  Sterimol/L: 13.7902 
 
 Surface and Volume Properties
  Accessible surface: 513.386  Positive charged surface: 392.421  Negative charged surface: 120.966  Volume: 259.25
  Hydrophobic surface: 391.194  Hydrophilic surface: 122.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.