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PUBCHEM-ZINC05591461

 MMsINC code: MMs03316013
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NCC)C(CCC)C
InChI:   InChI=1/C8H17NO/c1-4-6-7(3)8(10)9-5-2/h7H,4-6H2,1-3H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=4.26526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.53166  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581287  Sterimol/B1: 2.75967  Sterimol/B2: 2.95951  Sterimol/B3: 3.00923
  Sterimol/B4: 4.24825  Sterimol/L: 13.3957 
 
 Surface and Volume Properties
  Accessible surface: 380.52  Positive charged surface: 285.574  Negative charged surface: 94.9454  Volume: 167.375
  Hydrophobic surface: 276.574  Hydrophilic surface: 103.946
 
 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.