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NCID-ZINC01717271

 MMsINC code: MMs02342768
Type: Ionized
Formula: C11H24NO+
SMILES:   OCC[NH2+]C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C11H23NO/c1-9-6-10(12-4-5-13)8-11(2,3)7-9/h9-10,12-13H,4-8H2,1-3H3/p+1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -2.14735  SlogP: 0.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176429  Sterimol/B1: 2.39786  Sterimol/B2: 3.20058  Sterimol/B3: 3.78535
  Sterimol/B4: 6.88014  Sterimol/L: 11.9392 
 
 Surface and Volume Properties
  Accessible surface: 423.42  Positive charged surface: 349.927  Negative charged surface: 73.4928  Volume: 216.875
  Hydrophobic surface: 307.149  Hydrophilic surface: 116.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02342767
NCID-ZINC01717271