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NCID-ZINC01605436

 MMsINC code: MMs02257641
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(C(CO)(C)C)C(=O)NCCC(=O)N
InChI:   InChI=1/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.12382  SlogP: -1.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120241  Sterimol/B1: 2.79961  Sterimol/B2: 3.27709  Sterimol/B3: 4.6116
  Sterimol/B4: 5.01653  Sterimol/L: 13.4188 
 
 Surface and Volume Properties
  Accessible surface: 431.534  Positive charged surface: 306.524  Negative charged surface: 125.01  Volume: 205.25
  Hydrophobic surface: 178.445  Hydrophilic surface: 253.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.