MMsINC Database Search


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MMsINC code: MMs00804794

Type: Neutral
Formula: C₁₆H₁₃BrO₃

SMILES:

Brc1cc(C(=O)\C=C\c2ccccc2OC)c(O)cc1

InChI:

InChI=1/C16H13BrO3/c1-20-16-5-3-2-4-11(16)6-8-14(18)13-10-12(17)7-9-15(13)19/h2-10,19H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6379 kcal/mol

Physical Properties
Molecular Weight: 333.181 g/mol	logS: -4.74233	SlogP: 4.0594	Reactive groups: 1

Topological Properties
Globularity: 0.00451293	Sterimol/B1: 2.36497	Sterimol/B2: 2.38468	Sterimol/B3: 2.57403
Sterimol/B4: 7.6085	Sterimol/L: 14.8249

Surface and Volume Properties
Accessible surface: 534.32	Positive charged surface: 264.309	Negative charged surface: 270.012	Volume: 277.375
Hydrophobic surface: 459.372	Hydrophilic surface: 74.948

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.