MMsINC Database Search


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MMsINC code: MMs00645560

Type: Neutral
Formula: C₁₆H₈BrF₃O₄

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C(F)(F)F)cc(O)cc2

InChI:

InChI=1/C16H8BrF3O4/c17-10-3-1-2-4-11(10)23-14-13(22)9-6-5-8(21)7-12(9)24-15(14)16(18,19)20/h1-7,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5651 kcal/mol

Physical Properties
Molecular Weight: 401.134 g/mol	logS: -6.41076	SlogP: 5.0026	Reactive groups: 1

Topological Properties
Globularity: 0.105053	Sterimol/B1: 2.47091	Sterimol/B2: 2.90369	Sterimol/B3: 6.13759
Sterimol/B4: 6.4204	Sterimol/L: 15.0346

Surface and Volume Properties
Accessible surface: 527.596	Positive charged surface: 196.599	Negative charged surface: 330.997	Volume: 281.875
Hydrophobic surface: 358.457	Hydrophilic surface: 169.139

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.