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CHEMBLOCK-ZINC04343859

 MMsINC code: MMs00548293
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC(C[NH+](C)C1C)C
InChI:   InChI=1/C8H17NO/c1-6-4-8(10)7(2)9(3)5-6/h6-8,10H,4-5H2,1-3H3/p+1/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=31.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.34286  SlogP: -0.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276521  Sterimol/B1: 3.00092  Sterimol/B2: 3.07528  Sterimol/B3: 3.64768
  Sterimol/B4: 5.71614  Sterimol/L: 9.6351 
 
 Surface and Volume Properties
  Accessible surface: 343.728  Positive charged surface: 289.744  Negative charged surface: 53.9838  Volume: 164.5
  Hydrophobic surface: 232.6  Hydrophilic surface: 111.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00548292
CHEMBLOCK-ZINC04343859