MMsINC Database Search


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MMsINC code: MMs00694373

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1OCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.537 kcal/mol

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

Topological Properties
Globularity: 0.0666894	Sterimol/B1: 2.47457	Sterimol/B2: 3.60768	Sterimol/B3: 3.70637
Sterimol/B4: 9.78534	Sterimol/L: 14.5785

Surface and Volume Properties
Accessible surface: 608.742	Positive charged surface: 298.357	Negative charged surface: 310.385	Volume: 328.5
Hydrophobic surface: 583.126	Hydrophilic surface: 25.616

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.