MMsINC Database Search


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MMsINC code: MMs02270942

Type: Neutral
Formula: C₁₂H₁₁BrF₆O₂

SMILES:

Brc1ccc(cc1)C(O)C(C(O)(C(F)(F)F)C(F)(F)F)C

InChI:

InChI=1/C12H11BrF6O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.037 kcal/mol

Physical Properties
Molecular Weight: 381.11 g/mol	logS: -4.61327	SlogP: 4.9096	Reactive groups: 0

Topological Properties
Globularity: 0.155288	Sterimol/B1: 2.30084	Sterimol/B2: 2.87566	Sterimol/B3: 4.72561
Sterimol/B4: 5.00554	Sterimol/L: 14.1405

Surface and Volume Properties
Accessible surface: 457.929	Positive charged surface: 129.37	Negative charged surface: 328.559	Volume: 251.875
Hydrophobic surface: 237.778	Hydrophilic surface: 220.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.