MMsINC Database Search


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MMsINC code: MMs02644909

Type: Neutral
Formula: C₈H₅Cl₄NO₂

SMILES:

Clc1cc(NC(=O)C(Cl)(Cl)Cl)c(O)cc1

InChI:

InChI=1/C8H5Cl4NO2/c9-4-1-2-6(14)5(3-4)13-7(15)8(10,11)12/h1-3,14H,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9176 kcal/mol

Physical Properties
Molecular Weight: 288.945 g/mol	logS: -4.36707	SlogP: 3.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0519069	Sterimol/B1: 2.90451	Sterimol/B2: 3.74608	Sterimol/B3: 4.60851
Sterimol/B4: 4.73292	Sterimol/L: 11.9789

Surface and Volume Properties
Accessible surface: 429.109	Positive charged surface: 107.775	Negative charged surface: 321.334	Volume: 204.875
Hydrophobic surface: 184.564	Hydrophilic surface: 244.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.