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PUBCHEM-ZINC05978228

 MMsINC code: MMs03473575
Type: Neutral
Formula: C8H17NO
SMILES:   O=CNC(CCCCC)C
InChI:   InChI=1/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.53593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.06124  SlogP: 1.7012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737609  Sterimol/B1: 2.57154  Sterimol/B2: 2.95833  Sterimol/B3: 3.74984
  Sterimol/B4: 4.20126  Sterimol/L: 12.0903 
 
 Surface and Volume Properties
  Accessible surface: 378.208  Positive charged surface: 289.345  Negative charged surface: 88.8632  Volume: 167.625
  Hydrophobic surface: 259.825  Hydrophilic surface: 118.383
 
 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.