MMsINC Database Search


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

MMsINC code: MMs02989781

Type: Neutral
Formula: C₁₃H₉BrClNO₂

SMILES:

Brc1cc(NC(=O)c2ccccc2Cl)ccc1O

InChI:

InChI=1/C13H9BrClNO2/c14-10-7-8(5-6-12(10)17)16-13(18)9-3-1-2-4-11(9)15/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6906 kcal/mol

Physical Properties
Molecular Weight: 326.577 g/mol	logS: -4.8176	SlogP: 4.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0191617	Sterimol/B1: 2.55204	Sterimol/B2: 2.62135	Sterimol/B3: 3.34102
Sterimol/B4: 6.2	Sterimol/L: 14.8186

Surface and Volume Properties
Accessible surface: 481.433	Positive charged surface: 195.916	Negative charged surface: 285.517	Volume: 248.75
Hydrophobic surface: 411.081	Hydrophilic surface: 70.352

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.