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PUBCHEM-ZINC05857178

 MMsINC code: MMs03420337
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.21172 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: 0.0414988  Sterimol/B1: 2.25408  Sterimol/B2: 2.77354  Sterimol/B3: 3.2705
  Sterimol/B4: 5.4111  Sterimol/L: 14.9985 
 
 Surface and Volume Properties
  Accessible surface: 443.905  Positive charged surface: 293.99  Negative charged surface: 149.916  Volume: 202.625
  Hydrophobic surface: 242.584  Hydrophilic surface: 201.321
 
 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:


MMs03420336
PUBCHEM-ZINC05857178