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PUBCHEM-ZINC05847033

 MMsINC code: MMs03414286
Type: Ionized
Formula: C11H19N2O3-
SMILES:   O=C1NC(C(C)C)C(C)(C)C(N1)CC(=O)[O-]
InChI:   InChI=1/C11H20N2O3/c1-6(2)9-11(3,4)7(5-8(14)15)12-10(16)13-9/h6-7,9H,5H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=-1.38504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.22744  SlogP: -0.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.512677  Sterimol/B1: 2.17102  Sterimol/B2: 4.32604  Sterimol/B3: 4.71968
  Sterimol/B4: 6.08209  Sterimol/L: 10.5931 
 
 Surface and Volume Properties
  Accessible surface: 416.86  Positive charged surface: 251.472  Negative charged surface: 165.388  Volume: 225.625
  Hydrophobic surface: 195.172  Hydrophilic surface: 221.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03414285
PUBCHEM-ZINC05847033