MMsINC Database Search


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MMsINC code: MMs02999008

Type: Neutral
Formula: C₁₃H₆BrF₅O

SMILES:

Brc1ccc(cc1)C(O)c1c(F)c(F)c(F)c(F)c1F

InChI:

InChI=1/C13H6BrF5O/c14-6-3-1-5(2-4-6)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h1-4,13,20H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5708 kcal/mol

Physical Properties
Molecular Weight: 353.084 g/mol	logS: -5.48909	SlogP: 4.3218	Reactive groups: 0

Topological Properties
Globularity: 0.186501	Sterimol/B1: 2.59223	Sterimol/B2: 4.04081	Sterimol/B3: 4.32594
Sterimol/B4: 5.30187	Sterimol/L: 13.2912

Surface and Volume Properties
Accessible surface: 453.658	Positive charged surface: 140.649	Negative charged surface: 313.009	Volume: 235.625
Hydrophobic surface: 415.163	Hydrophilic surface: 38.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.