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IBS-ZINC00702904

MMsINC code: MMs01757013

Type: Ionized
Formula: C₂₄H₂₇N₂O₆+

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccccc1OC

InChI:

InChI=1/C24H26N2O6/c1-25(2)10-11-26-21(16-6-4-5-7-17(16)30-3)20(23(28)24(26)29)22(27)15-8-9-18-19(14-15)32-13-12-31-18/h4-9,14,20-21H,10-13H2,1-3H3/p+1/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.11 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -3.93442	SlogP: 0.6579	Reactive groups: 0

Topological Properties
Globularity: 0.108672	Sterimol/B1: 3.61235	Sterimol/B2: 5.25055	Sterimol/B3: 5.49586
Sterimol/B4: 6.091	Sterimol/L: 18.4325

Surface and Volume Properties
Accessible surface: 676.485	Positive charged surface: 505.501	Negative charged surface: 170.984	Volume: 417.875
Hydrophobic surface: 499.739	Hydrophilic surface: 176.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs01757006
IBS-ZINC00702904