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CHEMBLOCK-ZINC04751297

 MMsINC code: MMs00576560
Type: Ionized
Formula: C10H22NO+
SMILES:   OC1C[NH+](CCC1C)C(C)(C)C
InChI:   InChI=1/C10H21NO/c1-8-5-6-11(7-9(8)12)10(2,3)4/h8-9,12H,5-7H2,1-4H3/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=35.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.99728  SlogP: 0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190849  Sterimol/B1: 3.43927  Sterimol/B2: 3.60838  Sterimol/B3: 3.64364
  Sterimol/B4: 3.78772  Sterimol/L: 11.0185 
 
 Surface and Volume Properties
  Accessible surface: 385.609  Positive charged surface: 308.3  Negative charged surface: 77.3098  Volume: 201.75
  Hydrophobic surface: 279.508  Hydrophilic surface: 106.101
 
 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:


MMs00576559
CHEMBLOCK-ZINC04751297