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NCID-ZINC01674859

 MMsINC code: MMs02310275
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)C(CC)(CC)CC
InChI:   InChI=1/C8H17NO/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.02743  SlogP: 1.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355435  Sterimol/B1: 3.02844  Sterimol/B2: 3.78271  Sterimol/B3: 4.58218
  Sterimol/B4: 4.84876  Sterimol/L: 9.74695 
 
 Surface and Volume Properties
  Accessible surface: 332.72  Positive charged surface: 221.542  Negative charged surface: 111.178  Volume: 159.25
  Hydrophobic surface: 192.354  Hydrophilic surface: 140.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.