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PUBCHEM-ZINC06762213

 MMsINC code: MMs03855556
Type: Ionized
Formula: C11H21N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC(C)C)C(C)C
InChI:   InChI=1/C11H22N2O3/c1-7(2)5-6-12-11(16)13-9(8(3)4)10(14)15/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.51864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.3 g/mol  logS: -2.15079  SlogP: 0.1062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661351  Sterimol/B1: 2.08932  Sterimol/B2: 3.27662  Sterimol/B3: 3.64999
  Sterimol/B4: 6.05854  Sterimol/L: 15.2006 
 
 Surface and Volume Properties
  Accessible surface: 490.754  Positive charged surface: 332.783  Negative charged surface: 157.971  Volume: 238.625
  Hydrophobic surface: 289.838  Hydrophilic surface: 200.916
 
 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:


MMs03855555
PUBCHEM-ZINC06762213