MMsINC Database Search


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MMsINC code: MMs00587391

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1c(cc(O)cc1C)C

InChI:

InChI=1/C15H14BrNO2/c1-9-7-11(18)8-10(2)14(9)17-15(19)12-5-3-4-6-13(12)16/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.992 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.40425	SlogP: 4.02384	Reactive groups: 0

Topological Properties
Globularity: 0.105891	Sterimol/B1: 2.07039	Sterimol/B2: 3.69279	Sterimol/B3: 4.92508
Sterimol/B4: 7.07469	Sterimol/L: 14.8227

Surface and Volume Properties
Accessible surface: 501.89	Positive charged surface: 249.78	Negative charged surface: 252.11	Volume: 268
Hydrophobic surface: 435.558	Hydrophilic surface: 66.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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.