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PUBCHEM-ZINC05834713

 MMsINC code: MMs03407367
Type: Neutral
Formula: C6H15NO
SMILES:   OCCCNCCC
InChI:   InChI=1/C6H15NO/c1-2-4-7-5-3-6-8/h7-8H,2-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.94913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: 0.11431  SlogP: 0.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489765  Sterimol/B1: 2.31223  Sterimol/B2: 2.47574  Sterimol/B3: 2.58767
  Sterimol/B4: 3.08728  Sterimol/L: 13.0824 
 
 Surface and Volume Properties
  Accessible surface: 347.696  Positive charged surface: 287.138  Negative charged surface: 60.5586  Volume: 142
  Hydrophobic surface: 252.146  Hydrophilic surface: 95.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03407368
PUBCHEM-ZINC05834713