MMsINC Database Search


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MMsINC code: MMs01230691

Type: Neutral
Formula: C₁₅H₁₃BrClNO

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2C)C)c(Cl)cc1

InChI:

InChI=1/C15H13BrClNO/c1-9-3-6-14(10(2)7-9)18-15(19)12-8-11(16)4-5-13(12)17/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.999 kcal/mol

Physical Properties
Molecular Weight: 338.632 g/mol	logS: -5.81394	SlogP: 4.97164	Reactive groups: 0

Topological Properties
Globularity: 0.0218369	Sterimol/B1: 2.83998	Sterimol/B2: 3.02343	Sterimol/B3: 4.44695
Sterimol/B4: 5.5441	Sterimol/L: 15.1963

Surface and Volume Properties
Accessible surface: 520.664	Positive charged surface: 222.934	Negative charged surface: 297.73	Volume: 276.625
Hydrophobic surface: 497.918	Hydrophilic surface: 22.746

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.