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CHEMDIV-ZINC06811593

 MMsINC code: MMs01039298
Type: Ionized
Formula: C27H40NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCC)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-16-27(29,24-12-14-25(15-13-24)31-19-6-4-2)26(23-10-8-7-9-11-23)22-28-17-20-30-21-18-28/h7-15,26,29H,3-6,16-22H2,1-2H3/p+1/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -5.67881  SlogP: 4.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944137  Sterimol/B1: 2.35999  Sterimol/B2: 4.35049  Sterimol/B3: 4.44127
  Sterimol/B4: 13.095  Sterimol/L: 19.6626 
 
 Surface and Volume Properties
  Accessible surface: 792.229  Positive charged surface: 606.225  Negative charged surface: 186.004  Volume: 465.375
  Hydrophobic surface: 699.239  Hydrophilic surface: 92.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01039297
CHEMDIV-ZINC06811593