MMsINC Database Search


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MMsINC code: MMs00677467

Type: Neutral
Formula: C₁₇H₁₀BrF₃O₃

SMILES:

Brc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)C(F)(F)F

InChI:

InChI=1/C17H10BrF3O3/c18-11-3-1-10(2-4-11)9-23-12-5-6-13-14(17(19,20)21)8-16(22)24-15(13)7-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4352 kcal/mol

Physical Properties
Molecular Weight: 399.162 g/mol	logS: -6.77225	SlogP: 5.5791	Reactive groups: 0

Topological Properties
Globularity: 0.047686	Sterimol/B1: 2.42026	Sterimol/B2: 3.57093	Sterimol/B3: 4.81634
Sterimol/B4: 5.1284	Sterimol/L: 18.0019

Surface and Volume Properties
Accessible surface: 557.64	Positive charged surface: 196.72	Negative charged surface: 360.92	Volume: 291.75
Hydrophobic surface: 387.227	Hydrophilic surface: 170.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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.