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IBS-ZINC04028279

 MMsINC code: MMs01875510
Type: Ionized
Formula: C22H24NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C=C\c1ccccc1)c2OC
InChI:   InChI=1/C22H23NO4/c1-23-11-10-16-12-19-21(27-14-26-19)22(25-2)20(16)18(23)13-17(24)9-8-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3/p+1/b9-8+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -3.90828  SlogP: 2.30387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222651  Sterimol/B1: 2.39884  Sterimol/B2: 4.22428  Sterimol/B3: 5.71436
  Sterimol/B4: 10.3102  Sterimol/L: 14.8177 
 
 Surface and Volume Properties
  Accessible surface: 635.032  Positive charged surface: 471.511  Negative charged surface: 163.521  Volume: 361.375
  Hydrophobic surface: 554.421  Hydrophilic surface: 80.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01875509
IBS-ZINC04028279