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IBS-ZINC02122112

 MMsINC code: MMs01790433
Type: Ionized
Formula: C22H24NO4+
SMILES:   O1C(C[NH+](CC1C)CC1=CC(Oc2c1cc(O)c(c2)-c1ccccc1)=O)C
InChI:   InChI=1/C22H23NO4/c1-14-11-23(12-15(2)26-14)13-17-8-22(25)27-21-10-18(20(24)9-19(17)21)16-6-4-3-5-7-16/h3-10,14-15,24H,11-13H2,1-2H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -5.66442  SlogP: 2.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116439  Sterimol/B1: 2.30982  Sterimol/B2: 3.46531  Sterimol/B3: 5.08251
  Sterimol/B4: 9.88857  Sterimol/L: 16.4699 
 
 Surface and Volume Properties
  Accessible surface: 629.982  Positive charged surface: 408.691  Negative charged surface: 220.275  Volume: 360
  Hydrophobic surface: 467.154  Hydrophilic surface: 162.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01790432
IBS-ZINC02122112