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IBS-ZINC02424445

 MMsINC code: MMs01859597
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(CCNC(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C9H18N2O4/c1-6(2)7(8(12)13)11-9(14)10-4-5-15-3/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.47356  SlogP: 0.0412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0999332  Sterimol/B1: 2.1117  Sterimol/B2: 2.94131  Sterimol/B3: 4.91023
  Sterimol/B4: 5.47394  Sterimol/L: 13.829 
 
 Surface and Volume Properties
  Accessible surface: 458.056  Positive charged surface: 354.791  Negative charged surface: 103.265  Volume: 210.5
  Hydrophobic surface: 279.159  Hydrophilic surface: 178.897
 
 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


MMs01859598
IBS-ZINC02424445