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PUBCHEM-ZINC02171093

 MMsINC code: MMs02880124
Type: Neutral
Formula: C12H27NO
SMILES:   OC(CC)CN(CCCC)CCCC
InChI:   InChI=1/C12H27NO/c1-4-7-9-13(10-8-5-2)11-12(14)6-3/h12,14H,4-11H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -1.90327  SlogP: 2.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112419  Sterimol/B1: 2.11993  Sterimol/B2: 2.87668  Sterimol/B3: 3.62188
  Sterimol/B4: 10.8139  Sterimol/L: 12.7345 
 
 Surface and Volume Properties
  Accessible surface: 500.538  Positive charged surface: 393.217  Negative charged surface: 107.321  Volume: 243.25
  Hydrophobic surface: 397.199  Hydrophilic surface: 103.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02880125
PUBCHEM-ZINC02171093