MMsINC Database Search


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MMsINC code: MMs00864294

Type: Neutral
Formula: C₁₅H₁₃BrClNO₃

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)c(OC)cc2)c(OC)cc1

InChI:

InChI=1/C15H13BrClNO3/c1-20-13-5-3-9(16)7-11(13)15(19)18-10-4-6-14(21-2)12(17)8-10/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)=94.6238 kcal/mol

Physical Properties
Molecular Weight: 370.63 g/mol	logS: -5.28031	SlogP: 4.372	Reactive groups: 0

Topological Properties
Globularity: 0.0212439	Sterimol/B1: 2.37245	Sterimol/B2: 2.50922	Sterimol/B3: 4.00015
Sterimol/B4: 8.88414	Sterimol/L: 16.2148

Surface and Volume Properties
Accessible surface: 560.389	Positive charged surface: 296.461	Negative charged surface: 263.928	Volume: 293.125
Hydrophobic surface: 519.51	Hydrophilic surface: 40.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.