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CHEMBRIDGE-ZINC02826351

 MMsINC code: MMs00721206
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C([O-])CCCNC(=O)NC(C)(C)C
InChI:   InChI=1/C9H18N2O3/c1-9(2,3)11-8(14)10-6-4-5-7(12)13/h4-6H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1

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Potential Energy
Epot(MMFF94)=-16.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -0.92594  SlogP: -0.3858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660906  Sterimol/B1: 2.39994  Sterimol/B2: 2.70138  Sterimol/B3: 4.28974
  Sterimol/B4: 4.90582  Sterimol/L: 14.9895 
 
 Surface and Volume Properties
  Accessible surface: 441.89  Positive charged surface: 297.503  Negative charged surface: 144.387  Volume: 203
  Hydrophobic surface: 243.513  Hydrophilic surface: 198.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00721205
CHEMBRIDGE-ZINC02826351