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MMsINC code: MMs02706547

Type: Neutral
Formula: C₁₅H₁₄BrNO₃

SMILES:

Brc1cc(NC(=O)c2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C15H14BrNO3/c1-19-12-6-3-10(4-7-12)15(18)17-11-5-8-14(20-2)13(16)9-11/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5929 kcal/mol

Physical Properties
Molecular Weight: 336.185 g/mol	logS: -4.54602	SlogP: 3.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0148766	Sterimol/B1: 2.44558	Sterimol/B2: 2.92454	Sterimol/B3: 3.11916
Sterimol/B4: 6.17848	Sterimol/L: 18.2777

Surface and Volume Properties
Accessible surface: 539.748	Positive charged surface: 315.839	Negative charged surface: 223.909	Volume: 278.125
Hydrophobic surface: 489.759	Hydrophilic surface: 49.989

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.