MMsINC Database Search


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MMsINC code: MMs00692264

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H16BrNO2/c21-17-8-6-16(7-9-17)20(23)22-18-10-12-19(13-11-18)24-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0886 kcal/mol

Physical Properties
Molecular Weight: 382.257 g/mol	logS: -6.26354	SlogP: 5.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0258064	Sterimol/B1: 3.32825	Sterimol/B2: 3.56793	Sterimol/B3: 3.81843
Sterimol/B4: 4.21303	Sterimol/L: 21.9308

Surface and Volume Properties
Accessible surface: 630.01	Positive charged surface: 297.777	Negative charged surface: 332.233	Volume: 333.25
Hydrophobic surface: 582.795	Hydrophilic surface: 47.215

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.