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IBS-ZINC02118449

 MMsINC code: MMs01789461
Type: Ionized
Formula: C22H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C22H25NO5/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)17(23)12-16(24)10-14-6-4-5-7-18(14)25-2/h4-7,11,17H,8-10,12-13H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.51431  SlogP: 1.84174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240837  Sterimol/B1: 2.03067  Sterimol/B2: 4.81823  Sterimol/B3: 5.56288
  Sterimol/B4: 9.35223  Sterimol/L: 15.2561 
 
 Surface and Volume Properties
  Accessible surface: 650.024  Positive charged surface: 528.841  Negative charged surface: 121.183  Volume: 376
  Hydrophobic surface: 573.702  Hydrophilic surface: 76.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01789460
IBS-ZINC02118449