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AURORAFEINCHEMIE-ZINC05345277

 MMsINC code: MMs00473954
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(CNC(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4/c1-6(2)4-8(9(14)15)12-10(16)11-5-7(3)13/h6-8,13H,4-5H2,1-3H3,(H,14,15)(H2,11,12,16)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=8.08458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -1.28426  SlogP: 0.1657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.082824  Sterimol/B1: 1.969  Sterimol/B2: 3.26933  Sterimol/B3: 4.75077
  Sterimol/B4: 6.67016  Sterimol/L: 14.2532 
 
 Surface and Volume Properties
  Accessible surface: 484.469  Positive charged surface: 337.487  Negative charged surface: 146.982  Volume: 228
  Hydrophobic surface: 236.994  Hydrophilic surface: 247.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00473955
AURORAFEINCHEMIE-ZINC05345277