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PUBCHEM-ZINC05550814

 MMsINC code: MMs03304609
Type: Neutral
Formula: C11H25NO
SMILES:   OC(CNC(CCCCC)C)(C)C
InChI:   InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-9-11(3,4)13/h10,12-13H,5-9H2,1-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -2.21121  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732486  Sterimol/B1: 3.17395  Sterimol/B2: 3.17726  Sterimol/B3: 3.24929
  Sterimol/B4: 6.42259  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 461.691  Positive charged surface: 354.565  Negative charged surface: 107.126  Volume: 226.75
  Hydrophobic surface: 339  Hydrophilic surface: 122.691
 
 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


MMs03304610
PUBCHEM-ZINC05550814