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IBS-ZINC02133750

MMsINC code: MMs01793529

Type: Ionized
Formula: C22H28NO6+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(O)c1cc(OC)c(OC)cc1)c2OC
InChI:   InChI=1/C22H27NO6/c1-23-8-7-14-10-19-21(29-12-28-19)22(27-4)20(14)15(23)11-16(24)13-5-6-17(25-2)18(9-13)26-3/h5-6,9-10,15-16,24H,7-8,11-12H2,1-4H3/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -3.28918  SlogP: 1.86767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37645  Sterimol/B1: 4.19226  Sterimol/B2: 4.56867  Sterimol/B3: 5.53265
  Sterimol/B4: 5.7914  Sterimol/L: 13.7167 
 
 Surface and Volume Properties
  Accessible surface: 586.396  Positive charged surface: 517.362  Negative charged surface: 69.0345  Volume: 386.75
  Hydrophobic surface: 497.084  Hydrophilic surface: 89.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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MMs01793528
IBS-ZINC02133750