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IBS-ZINC02418535

 MMsINC code: MMs01857640
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC(C)C)C
InChI:   InChI=1/C9H18N2O3/c1-6(2)4-5-10-9(14)11-7(3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.21239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.74725  SlogP: -0.5299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585348  Sterimol/B1: 2.44295  Sterimol/B2: 2.46084  Sterimol/B3: 4.03055
  Sterimol/B4: 4.98755  Sterimol/L: 14.9035 
 
 Surface and Volume Properties
  Accessible surface: 444.147  Positive charged surface: 294.082  Negative charged surface: 150.065  Volume: 202.5
  Hydrophobic surface: 241.934  Hydrophilic surface: 202.213
 
 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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MMs01857639
IBS-ZINC02418535