MMsINC Database Search


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MMsINC code: MMs00788022

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1cc(C(=O)Nc2cc(Cl)ccc2C(O)=O)c(OC)cc1

InChI:

InChI=1/C15H11Cl2NO4/c1-22-13-5-3-8(16)6-11(13)14(19)18-12-7-9(17)2-4-10(12)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.634 kcal/mol

Physical Properties
Molecular Weight: 340.162 g/mol	logS: -4.84323	SlogP: 3.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0307997	Sterimol/B1: 2.34539	Sterimol/B2: 3.53272	Sterimol/B3: 3.62033
Sterimol/B4: 8.44352	Sterimol/L: 13.518

Surface and Volume Properties
Accessible surface: 535.936	Positive charged surface: 263.822	Negative charged surface: 272.114	Volume: 280
Hydrophobic surface: 424.337	Hydrophilic surface: 111.599

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00788023
CHEMBRIDGE-ZINC04808929