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ASINEX-ZINC04891314

MMsINC code: MMs00395875

Type: Ionized
Formula: C12H26NO2+
SMILES:   O(CC(O)C[NH+]1CCCC1C)CCCC
InChI:   InChI=1/C12H25NO2/c1-3-4-8-15-10-12(14)9-13-7-5-6-11(13)2/h11-12,14H,3-10H2,1-2H3/p+1/t11-,12+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.345 g/mol  logS: -1.32793  SlogP: 0.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556121  Sterimol/B1: 2.67573  Sterimol/B2: 3.50968  Sterimol/B3: 4.14365
  Sterimol/B4: 4.23724  Sterimol/L: 16.8758 
 
 Surface and Volume Properties
  Accessible surface: 501.598  Positive charged surface: 420.338  Negative charged surface: 81.2608  Volume: 245.5
  Hydrophobic surface: 417.611  Hydrophilic surface: 83.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00395874
ASINEX-ZINC04891314