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NCID-ZINC01759079

 MMsINC code: MMs02366346
Type: Neutral
Formula: C7H17NO
SMILES:   OC(C(C)C)C(N)CC
InChI:   InChI=1/C7H17NO/c1-4-6(8)7(9)5(2)3/h5-7,9H,4,8H2,1-3H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=24.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.33909  SlogP: 0.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204093  Sterimol/B1: 2.97839  Sterimol/B2: 3.44978  Sterimol/B3: 3.45383
  Sterimol/B4: 3.61482  Sterimol/L: 10.8954 
 
 Surface and Volume Properties
  Accessible surface: 338.619  Positive charged surface: 249.009  Negative charged surface: 89.6093  Volume: 151
  Hydrophobic surface: 202.138  Hydrophilic surface: 136.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02366347
NCID-ZINC01759079