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NCID-ZINC01578622

 MMsINC code: MMs02236603
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CO
InChI:   InChI=1/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=46.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.02148  SlogP: -1.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148301  Sterimol/B1: 2.4005  Sterimol/B2: 3.33414  Sterimol/B3: 3.64757
  Sterimol/B4: 4.92522  Sterimol/L: 12.1581 
 
 Surface and Volume Properties
  Accessible surface: 404.86  Positive charged surface: 277.633  Negative charged surface: 127.227  Volume: 191.75
  Hydrophobic surface: 154.564  Hydrophilic surface: 250.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.