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NCID-ZINC04995173

 MMsINC code: MMs02425993
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CC1N(CCC1)C)C
InChI:   InChI=1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147543  Sterimol/B1: 2.66643  Sterimol/B2: 3.23351  Sterimol/B3: 3.72101
  Sterimol/B4: 4.63187  Sterimol/L: 10.6689 
 
 Surface and Volume Properties
  Accessible surface: 355.935  Positive charged surface: 298.748  Negative charged surface: 57.1873  Volume: 162.5
  Hydrophobic surface: 292.386  Hydrophilic surface: 63.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02425994
NCID-ZINC04995173