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NCID-ZINC01722212

 MMsINC code: MMs02346727
Type: Neutral
Formula: C8H17NO
SMILES:   OCC1N(CC1)C(C)(C)C
InChI:   InChI=1/C8H17NO/c1-8(2,3)9-5-4-7(9)6-10/h7,10H,4-6H2,1-3H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=60.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.61813  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302763  Sterimol/B1: 2.52356  Sterimol/B2: 3.41463  Sterimol/B3: 4.07602
  Sterimol/B4: 4.44405  Sterimol/L: 9.6052 
 
 Surface and Volume Properties
  Accessible surface: 339.125  Positive charged surface: 198.171  Negative charged surface: 62.9736  Volume: 161.375
  Hydrophobic surface: 233.96  Hydrophilic surface: 105.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02346728
NCID-ZINC01722212