MMsINC Database Search


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MMsINC code: MMs02252080

Type: Neutral
Formula: C₁₃H₆Cl₃NO₄

SMILES:

Clc1cc(Cl)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H6Cl3NO4/c14-8-5-10(15)12(11(16)6-8)21-13(18)7-1-3-9(4-2-7)17(19)20/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5385 kcal/mol

Physical Properties
Molecular Weight: 346.553 g/mol	logS: -6.49204	SlogP: 4.7742	Reactive groups: 0

Topological Properties
Globularity: 0.077606	Sterimol/B1: 2.47887	Sterimol/B2: 4.6927	Sterimol/B3: 4.80451
Sterimol/B4: 5.03213	Sterimol/L: 16.8567

Surface and Volume Properties
Accessible surface: 513.672	Positive charged surface: 132.622	Negative charged surface: 381.05	Volume: 261.5
Hydrophobic surface: 409.299	Hydrophilic surface: 104.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.