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NCID-ZINC01759065

 MMsINC code: MMs02366322
Type: Neutral
Formula: C6H15NO
SMILES:   OC(C(N)C)CCC
InChI:   InChI=1/C6H15NO/c1-3-4-6(8)5(2)7/h5-6,8H,3-4,7H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=15.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.45077  SlogP: 0.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140734  Sterimol/B1: 2.99458  Sterimol/B2: 3.1941  Sterimol/B3: 3.33215
  Sterimol/B4: 3.41507  Sterimol/L: 10.9549 
 
 Surface and Volume Properties
  Accessible surface: 320.861  Positive charged surface: 240.734  Negative charged surface: 80.1267  Volume: 135.25
  Hydrophobic surface: 199.908  Hydrophilic surface: 120.953
 
 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


MMs02366323
NCID-ZINC01759065