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IBS-ZINC05443440

MMsINC code: MMs01947382

Type: Ionized
Formula: C₂₂H₂₃N₂O₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCN(CC2)C)C(=O)/C/1=C\c1cc2OCOc2cc1

InChI:

InChI=1/C22H22N2O5/c1-23-6-8-24(9-7-23)12-16-17(25)4-3-15-21(26)20(29-22(15)16)11-14-2-5-18-19(10-14)28-13-27-18/h2-5,10-11,25H,6-9,12-13H2,1H3/p+1/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.996 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -4.03543	SlogP: 1.3338	Reactive groups: 1

Topological Properties
Globularity: 0.0858102	Sterimol/B1: 2.38432	Sterimol/B2: 2.44472	Sterimol/B3: 4.98603
Sterimol/B4: 10.8483	Sterimol/L: 16.1951

Surface and Volume Properties
Accessible surface: 647.511	Positive charged surface: 480.621	Negative charged surface: 166.89	Volume: 369.875
Hydrophobic surface: 494.594	Hydrophilic surface: 152.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01947381
IBS-ZINC05443440