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ASINEX-ZINC02334905

 MMsINC code: MMs00269354
Type: Neutral
Formula: C14H31NO3
SMILES:   OCC(N(CCC(C)C)CCC(C)C)(CO)CO
InChI:   InChI=1/C14H31NO3/c1-12(2)5-7-15(8-6-13(3)4)14(9-16,10-17)11-18/h12-13,16-18H,5-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.406 g/mol  logS: -1.99965  SlogP: 1.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188266  Sterimol/B1: 2.89876  Sterimol/B2: 3.68859  Sterimol/B3: 5.75049
  Sterimol/B4: 6.01616  Sterimol/L: 13.9635 
 
 Surface and Volume Properties
  Accessible surface: 512.856  Positive charged surface: 416.568  Negative charged surface: 96.2883  Volume: 284.625
  Hydrophobic surface: 328.047  Hydrophilic surface: 184.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00269355
ASINEX-ZINC02334905