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PUBCHEM-ZINC05847224

 MMsINC code: MMs03414412
Type: Neutral
Formula: C11H20N2O3
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)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -0.96699  SlogP: 1.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327042  Sterimol/B1: 3.07091  Sterimol/B2: 3.35332  Sterimol/B3: 4.92662
  Sterimol/B4: 5.29801  Sterimol/L: 11.8426 
 
 Surface and Volume Properties
  Accessible surface: 410.923  Positive charged surface: 261.652  Negative charged surface: 149.271  Volume: 219.625
  Hydrophobic surface: 182.677  Hydrophilic surface: 228.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03414413
PUBCHEM-ZINC05847224