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NCID-ZINC01677399

 MMsINC code: MMs02312390
Type: Neutral
Formula: C6H15NO
SMILES:   OCCN(C(C)C)C
InChI:   InChI=1/C6H15NO/c1-6(2)7(3)4-5-8/h6,8H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=32.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.05969  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354262  Sterimol/B1: 2.24112  Sterimol/B2: 2.33831  Sterimol/B3: 4.39368
  Sterimol/B4: 4.91807  Sterimol/L: 8.66593 
 
 Surface and Volume Properties
  Accessible surface: 317.993  Positive charged surface: 260.102  Negative charged surface: 57.8919  Volume: 138.625
  Hydrophobic surface: 227.245  Hydrophilic surface: 90.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02312391
NCID-ZINC01677399