MMsINC Database Search


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MMsINC code: MMs00341392

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(OC)c(NC(=O)c2occc2)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-26-18-11-13(8-9-15(18)23-20(25)17-7-4-10-27-17)22-19(24)12-28-16-6-3-2-5-14(16)21/h2-11H,12H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.389 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.93792	SlogP: 4.2114	Reactive groups: 0

Topological Properties
Globularity: 0.0143894	Sterimol/B1: 2.22682	Sterimol/B2: 3.12548	Sterimol/B3: 3.43955
Sterimol/B4: 9.01377	Sterimol/L: 21.7221

Surface and Volume Properties
Accessible surface: 679.453	Positive charged surface: 380.503	Negative charged surface: 298.95	Volume: 352.75
Hydrophobic surface: 576.322	Hydrophilic surface: 103.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.