MMsINC Database Search


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MMsINC code: MMs02127714

Type: Neutral
Formula: C₁₃H₆Cl₃NO₄

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2229 kcal/mol

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

Topological Properties
Globularity: 0.0894681	Sterimol/B1: 2.49789	Sterimol/B2: 3.57694	Sterimol/B3: 4.72974
Sterimol/B4: 6.55269	Sterimol/L: 16.548

Surface and Volume Properties
Accessible surface: 507.891	Positive charged surface: 138.147	Negative charged surface: 369.744	Volume: 260.875
Hydrophobic surface: 419.939	Hydrophilic surface: 87.952

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.