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PUBCHEM-ZINC05820651

 MMsINC code: MMs03399620
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N(CCCCC)C)C
InChI:   InChI=1/C8H17NO/c1-4-5-6-7-9(3)8(2)10/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.59475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.2239  SlogP: 1.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775351  Sterimol/B1: 2.86333  Sterimol/B2: 3.19359  Sterimol/B3: 3.54161
  Sterimol/B4: 3.8206  Sterimol/L: 12.718 
 
 Surface and Volume Properties
  Accessible surface: 378.333  Positive charged surface: 293.599  Negative charged surface: 84.7335  Volume: 168.25
  Hydrophobic surface: 320.664  Hydrophilic surface: 57.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.