MMsINC Database Search


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MMsINC code: MMs00584819

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(C)c(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C15H14BrNO2/c1-10-9-12(16)5-8-14(10)17-15(18)11-3-6-13(19-2)7-4-11/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)=78.8419 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.65611	SlogP: 4.01842	Reactive groups: 0

Topological Properties
Globularity: 0.0170085	Sterimol/B1: 2.03904	Sterimol/B2: 2.14465	Sterimol/B3: 3.20802
Sterimol/B4: 6.66876	Sterimol/L: 17.6112

Surface and Volume Properties
Accessible surface: 518.771	Positive charged surface: 271.505	Negative charged surface: 247.266	Volume: 269.625
Hydrophobic surface: 479.461	Hydrophilic surface: 39.31

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.