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CHEMBLOCK-ZINC04558122

 MMsINC code: MMs00556821
Type: Ionized
Formula: C9H20NO+
SMILES:   OC1CC([NH+](CC1C)C)(C)C
InChI:   InChI=1/C9H19NO/c1-7-6-10(4)9(2,3)5-8(7)11/h7-8,11H,5-6H2,1-4H3/p+1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=26.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.67007  SlogP: -0.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279754  Sterimol/B1: 3.35795  Sterimol/B2: 3.58755  Sterimol/B3: 3.95721
  Sterimol/B4: 4.51345  Sterimol/L: 10.1353 
 
 Surface and Volume Properties
  Accessible surface: 358.746  Positive charged surface: 301.638  Negative charged surface: 57.1081  Volume: 183.5
  Hydrophobic surface: 251.043  Hydrophilic surface: 107.703
 
 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:


MMs00556820
CHEMBLOCK-ZINC04558122