MMsINC Database Search


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MMsINC code: MMs01580164

Type: Neutral
Formula: C₁₆H₁₅BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccccc2C(C)C)c(Cl)cc1

InChI:

InChI=1/C16H15BrClNO/c1-10(2)12-5-3-4-6-15(12)19-16(20)13-9-11(17)7-8-14(13)18/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5469 kcal/mol

Physical Properties
Molecular Weight: 352.659 g/mol	logS: -6.37046	SlogP: 5.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0617133	Sterimol/B1: 2.42395	Sterimol/B2: 3.39056	Sterimol/B3: 4.79855
Sterimol/B4: 7.49617	Sterimol/L: 13.6595

Surface and Volume Properties
Accessible surface: 537.72	Positive charged surface: 233.369	Negative charged surface: 304.351	Volume: 294
Hydrophobic surface: 478.469	Hydrophilic surface: 59.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.