MMsINC Database Search


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MMsINC code: MMs01521350

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄

SMILES:

Clc1cc(OCC(=O)NCc2cc(OC)c(OC)cc2)ccc1Cl

InChI:

InChI=1/C17H17Cl2NO4/c1-22-15-6-3-11(7-16(15)23-2)9-20-17(21)10-24-12-4-5-13(18)14(19)8-12/h3-8H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3994 kcal/mol

Physical Properties
Molecular Weight: 370.232 g/mol	logS: -4.94507	SlogP: 3.9722	Reactive groups: 0

Topological Properties
Globularity: 0.0768615	Sterimol/B1: 2.19978	Sterimol/B2: 4.57138	Sterimol/B3: 4.92026
Sterimol/B4: 7.27646	Sterimol/L: 19.5582

Surface and Volume Properties
Accessible surface: 644.371	Positive charged surface: 381.859	Negative charged surface: 262.512	Volume: 326
Hydrophobic surface: 561.951	Hydrophilic surface: 82.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.