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AURORAFEINCHEMIE-ZINC02430769

 MMsINC code: MMs00453448
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C(NC(=O)NCC=C)C(C)C
InChI:   InChI=1/C9H16N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.42398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.82715  SlogP: 0.5808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0959274  Sterimol/B1: 1.969  Sterimol/B2: 2.85898  Sterimol/B3: 4.84299
  Sterimol/B4: 5.01727  Sterimol/L: 13.4058 
 
 Surface and Volume Properties
  Accessible surface: 429.93  Positive charged surface: 282.575  Negative charged surface: 147.355  Volume: 198.875
  Hydrophobic surface: 197.686  Hydrophilic surface: 232.244
 
 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


MMs00453449
AURORAFEINCHEMIE-ZINC02430769