MMsINC Database Search


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MMsINC code: MMs01287976

Type: Neutral
Formula: C₁₆H₁₅BrClNO₂

SMILES:

Brc1cc(C(=O)NCCc2ccc(OC)cc2)c(Cl)cc1

InChI:

InChI=1/C16H15BrClNO2/c1-21-13-5-2-11(3-6-13)8-9-19-16(20)14-10-12(17)4-7-15(14)18/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6364 kcal/mol

Physical Properties
Molecular Weight: 368.658 g/mol	logS: -5.23544	SlogP: 4.08357	Reactive groups: 0

Topological Properties
Globularity: 0.0443776	Sterimol/B1: 2.80399	Sterimol/B2: 4.49226	Sterimol/B3: 4.60311
Sterimol/B4: 5.75023	Sterimol/L: 18.5165

Surface and Volume Properties
Accessible surface: 586.716	Positive charged surface: 292.049	Negative charged surface: 294.667	Volume: 303.375
Hydrophobic surface: 541.22	Hydrophilic surface: 45.496

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.