MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01273792

Type: Neutral
Formula: C₂₀H₁₃BrF₂O₂

SMILES:

Brc1cc(F)c(cc1)COc1ccc(cc1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H13BrF2O2/c21-16-6-1-15(19(23)11-16)12-25-18-9-4-14(5-10-18)20(24)13-2-7-17(22)8-3-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4652 kcal/mol

Physical Properties
Molecular Weight: 403.222 g/mol	logS: -6.95632	SlogP: 5.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0145894	Sterimol/B1: 2.097	Sterimol/B2: 3.57141	Sterimol/B3: 3.89555
Sterimol/B4: 4.70553	Sterimol/L: 20.0531

Surface and Volume Properties
Accessible surface: 597.166	Positive charged surface: 246.425	Negative charged surface: 350.74	Volume: 324.625
Hydrophobic surface: 556.995	Hydrophilic surface: 40.171

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.