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AURORAFEINCHEMIE-ZINC01280208

 MMsINC code: MMs00448248
Type: Neutral
Formula: C22H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)c1ccccc1OC)c2OC
InChI:   InChI=1/C22H26NO5/c1-23(2)10-9-14-11-19-21(28-13-27-19)22(26-4)20(14)16(23)12-17(24)15-7-5-6-8-18(15)25-3/h5-8,11,16H,9-10,12-13H2,1-4H3/q+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.34685  SlogP: 3.47457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392261  Sterimol/B1: 3.34407  Sterimol/B2: 3.91955  Sterimol/B3: 7.02274
  Sterimol/B4: 8.85893  Sterimol/L: 13.0871 
 
 Surface and Volume Properties
  Accessible surface: 605.565  Positive charged surface: 485.586  Negative charged surface: 119.979  Volume: 363.125
  Hydrophobic surface: 516.827  Hydrophilic surface: 88.738
 
 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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Ions/Tautomers related molecules: no related molecules available.