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AURORAFEINCHEMIE-ZINC02430769

 MMsINC code: MMs00453449
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C([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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.52299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.0876  SlogP: -0.7539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108389  Sterimol/B1: 1.969  Sterimol/B2: 2.611  Sterimol/B3: 4.95988
  Sterimol/B4: 5.13167  Sterimol/L: 13.52 
 
 Surface and Volume Properties
  Accessible surface: 426.992  Positive charged surface: 261.216  Negative charged surface: 165.776  Volume: 199
  Hydrophobic surface: 207.513  Hydrophilic surface: 219.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00453448
AURORAFEINCHEMIE-ZINC02430769