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OAKWOOD-ZINC04202303

 MMsINC code: MMs02548081
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CC[NH3+]
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9,13H2,1-3H3/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=9.63525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.33846  SlogP: 1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112982  Sterimol/B1: 2.07677  Sterimol/B2: 3.74306  Sterimol/B3: 4.93799
  Sterimol/B4: 6.41154  Sterimol/L: 13.0682 
 
 Surface and Volume Properties
  Accessible surface: 485.946  Positive charged surface: 409.948  Negative charged surface: 75.9976  Volume: 251.125
  Hydrophobic surface: 345.948  Hydrophilic surface: 139.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02548080
OAKWOOD-ZINC04202303