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AURORAFEINCHEMIE-ZINC05428675

 MMsINC code: MMs00475316
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CC1)C(C)C
InChI:   InChI=1/C9H16N2O3/c1-5(2)7(8(12)13)11-9(14)10-6-3-4-6/h5-7H,3-4H2,1-2H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.14375  SlogP: -0.7775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117204  Sterimol/B1: 2.51739  Sterimol/B2: 2.69773  Sterimol/B3: 4.12621
  Sterimol/B4: 5.45719  Sterimol/L: 12.7545 
 
 Surface and Volume Properties
  Accessible surface: 421.489  Positive charged surface: 262.403  Negative charged surface: 159.085  Volume: 197.375
  Hydrophobic surface: 217.064  Hydrophilic surface: 204.425
 
 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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MMs00475315
AURORAFEINCHEMIE-ZINC05428675