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AURORAFEINCHEMIE-ZINC02411682

 MMsINC code: MMs00453197
Type: Neutral
Formula: C9H18N2O3
SMILES:   OC(=O)C(NC(=O)NC(C)C)C(C)C
InChI:   InChI=1/C9H18N2O3/c1-5(2)7(8(12)13)11-9(14)10-6(3)4/h5-7H,1-4H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=1.69312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -0.98534  SlogP: 0.8032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119703  Sterimol/B1: 2.41816  Sterimol/B2: 3.10379  Sterimol/B3: 4.36186
  Sterimol/B4: 4.99292  Sterimol/L: 12.2892 
 
 Surface and Volume Properties
  Accessible surface: 430.923  Positive charged surface: 298.569  Negative charged surface: 132.354  Volume: 204.875
  Hydrophobic surface: 224.084  Hydrophilic surface: 206.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00453198
AURORAFEINCHEMIE-ZINC02411682