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PUBCHEM-ZINC05922101

 MMsINC code: MMs03444393
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)CCCC(CC)C
InChI:   InChI=1/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=7.27894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.65433  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667586  Sterimol/B1: 2.56664  Sterimol/B2: 3.09984  Sterimol/B3: 3.48882
  Sterimol/B4: 3.71276  Sterimol/L: 13.1003 
 
 Surface and Volume Properties
  Accessible surface: 371.147  Positive charged surface: 275.362  Negative charged surface: 95.785  Volume: 164.75
  Hydrophobic surface: 224.127  Hydrophilic surface: 147.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.