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CHEMBRIDGE-ZINC04840223

 MMsINC code: MMs00797653
Type: Ionized
Formula: C22H27N2O6+
SMILES:   O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O
InChI:   InChI=1/C22H26N2O6/c1-27-19-12-17(22(26)29-3)18(13-20(19)28-2)23-21(25)16-6-4-15(5-7-16)14-24-8-10-30-11-9-24/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.466 g/mol  logS: -3.9759  SlogP: 1.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370372  Sterimol/B1: 4.07708  Sterimol/B2: 4.18125  Sterimol/B3: 6.40488
  Sterimol/B4: 6.73739  Sterimol/L: 21.1969 
 
 Surface and Volume Properties
  Accessible surface: 718.59  Positive charged surface: 587.447  Negative charged surface: 131.143  Volume: 400.625
  Hydrophobic surface: 612.264  Hydrophilic surface: 106.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00797652
CHEMBRIDGE-ZINC04840223