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OAKWOOD-ZINC02583419

 MMsINC code: MMs02547127
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)N(C)C1CC[NH2+]CC1
InChI:   InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9/h9,12H,5-8H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=3.69064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.0105  SlogP: 0.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115091  Sterimol/B1: 1.97252  Sterimol/B2: 3.51772  Sterimol/B3: 4.32452
  Sterimol/B4: 4.8999  Sterimol/L: 13.4915 
 
 Surface and Volume Properties
  Accessible surface: 454.955  Positive charged surface: 386.918  Negative charged surface: 68.0368  Volume: 234.375
  Hydrophobic surface: 338.927  Hydrophilic surface: 116.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02547126
OAKWOOD-ZINC02583419