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ENAMINE-ZINC04728656

 MMsINC code: MMs01551256
Type: Neutral
Formula: C12H27NO
SMILES:   OC(CCCC(NCC(C)C)C)(C)C
InChI:   InChI=1/C12H27NO/c1-10(2)9-13-11(3)7-6-8-12(4,5)14/h10-11,13-14H,6-9H2,1-5H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -1.47263  SlogP: 2.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965713  Sterimol/B1: 3.06395  Sterimol/B2: 3.06435  Sterimol/B3: 3.51185
  Sterimol/B4: 6.71928  Sterimol/L: 13.7488 
 
 Surface and Volume Properties
  Accessible surface: 480.715  Positive charged surface: 365.496  Negative charged surface: 115.219  Volume: 244
  Hydrophobic surface: 341.058  Hydrophilic surface: 139.657
 
 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


MMs01551257
ENAMINE-ZINC04728656