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NCID-ZINC01759070

 MMsINC code: MMs02366329
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C(C)C)C([NH3+])C
InChI:   InChI=1/C6H15NO/c1-4(2)6(8)5(3)7/h4-6,8H,7H2,1-3H3/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=23.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.11293  SlogP: -0.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238105  Sterimol/B1: 2.39409  Sterimol/B2: 2.9972  Sterimol/B3: 3.81138
  Sterimol/B4: 4.06465  Sterimol/L: 9.70625 
 
 Surface and Volume Properties
  Accessible surface: 321.265  Positive charged surface: 254.801  Negative charged surface: 66.4637  Volume: 140
  Hydrophobic surface: 179.346  Hydrophilic surface: 141.919
 
 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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MMs02366328
NCID-ZINC01759070