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AURORAFEINCHEMIE-ZINC02411682

 MMsINC code: MMs00453198
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C([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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.20996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.24579  SlogP: -0.5315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126526  Sterimol/B1: 2.20185  Sterimol/B2: 3.5069  Sterimol/B3: 4.4149
  Sterimol/B4: 5.12805  Sterimol/L: 12.4125 
 
 Surface and Volume Properties
  Accessible surface: 428.614  Positive charged surface: 276.227  Negative charged surface: 152.387  Volume: 201.375
  Hydrophobic surface: 233.635  Hydrophilic surface: 194.979
 
 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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Parent related molecule:


MMs00453197
AURORAFEINCHEMIE-ZINC02411682