MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02245708

Type: Neutral
Formula: C₁₇H₉Cl₅N₂O₂

SMILES:

Clc1c(Cl)c(Cl)ccc1NC(=O)c1c(noc1C)-c1c(Cl)cccc1Cl

InChI:

InChI=1/C17H9Cl5N2O2/c1-7-12(16(24-26-7)13-8(18)3-2-4-9(13)19)17(25)23-11-6-5-10(20)14(21)15(11)22/h2-6H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.305 kcal/mol

Physical Properties
Molecular Weight: 450.536 g/mol	logS: -8.38124	SlogP: 7.16932	Reactive groups: 0

Topological Properties
Globularity: 0.171988	Sterimol/B1: 2.37645	Sterimol/B2: 4.26522	Sterimol/B3: 4.87895
Sterimol/B4: 9.90687	Sterimol/L: 13.9737

Surface and Volume Properties
Accessible surface: 592.407	Positive charged surface: 181.092	Negative charged surface: 411.314	Volume: 345
Hydrophobic surface: 557.34	Hydrophilic surface: 35.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.