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PUBCHEM-ZINC02028950

 MMsINC code: MMs02858291
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)CCCCC(C)C
InChI:   InChI=1/C8H17NO/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.11209 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: 0.0582322  Sterimol/B1: 2.40595  Sterimol/B2: 2.79418  Sterimol/B3: 3.10225
  Sterimol/B4: 4.32633  Sterimol/L: 13.1655 
 
 Surface and Volume Properties
  Accessible surface: 375.98  Positive charged surface: 285.181  Negative charged surface: 90.7989  Volume: 166.75
  Hydrophobic surface: 226.197  Hydrophilic surface: 149.783
 
 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.