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IBS-ZINC05164703

 MMsINC code: MMs01927034
Type: Ionized
Formula: C24H26NO6+
SMILES:   O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(C[NH+]1CCC(CC1)C)c(O)cc2
InChI:   InChI=1/C24H25NO6/c1-15-9-11-25(12-10-15)13-19-20(26)8-7-18-22(27)21(14-30-23(18)19)31-17-5-3-16(4-6-17)24(28)29-2/h3-8,14-15,26H,9-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -5.43674  SlogP: 2.7555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870885  Sterimol/B1: 2.37172  Sterimol/B2: 2.76388  Sterimol/B3: 5.02951
  Sterimol/B4: 11.278  Sterimol/L: 17.6227 
 
 Surface and Volume Properties
  Accessible surface: 716.764  Positive charged surface: 501.884  Negative charged surface: 214.88  Volume: 405.25
  Hydrophobic surface: 557.058  Hydrophilic surface: 159.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01927033
IBS-ZINC05164703