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PUBCHEM-ZINC05599004

MMsINC code: MMs03318975

Type: Neutral
Formula: C8H19NO
SMILES:   OCC(NC(CC)C)(C)C
InChI:   InChI=1/C8H19NO/c1-5-7(2)9-8(3,4)6-10/h7,9-10H,5-6H2,1-4H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -0.66555  SlogP: 1.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275602  Sterimol/B1: 2.06793  Sterimol/B2: 3.22135  Sterimol/B3: 3.26185
  Sterimol/B4: 5.86185  Sterimol/L: 9.42532 
 
 Surface and Volume Properties
  Accessible surface: 355.149  Positive charged surface: 266.247  Negative charged surface: 88.9019  Volume: 169.875
  Hydrophobic surface: 229.173  Hydrophilic surface: 125.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03318976
PUBCHEM-ZINC05599004