MMsINC Database Search


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

MMsINC code: MMs02837551

Type: Neutral
Formula: C₁₆H₁₂BrCl₂NO₂

SMILES:

Brc1cc(ccc1OC)\C=C\C(=O)Nc1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C16H12BrCl2NO2/c1-22-15-4-2-10(6-14(15)17)3-5-16(21)20-13-8-11(18)7-12(19)9-13/h2-9H,1H3,(H,20,21)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1063 kcal/mol

Physical Properties
Molecular Weight: 401.087 g/mol	logS: -6.47004	SlogP: 5.4164	Reactive groups: 0

Topological Properties
Globularity: 0.00973741	Sterimol/B1: 3.00242	Sterimol/B2: 3.01044	Sterimol/B3: 4.78318
Sterimol/B4: 5.52635	Sterimol/L: 18.9694

Surface and Volume Properties
Accessible surface: 605.825	Positive charged surface: 242.203	Negative charged surface: 363.622	Volume: 312.375
Hydrophobic surface: 557.63	Hydrophilic surface: 48.195

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.