MMsINC Database Search


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MMsINC code: MMs02548395

Type: Neutral
Formula: C₁₉H₁₃BrF₂O

SMILES:

Brc1ccc(cc1)C(O)(c1cc(F)ccc1)c1cc(F)ccc1

InChI:

InChI=1/C19H13BrF2O/c20-16-9-7-13(8-10-16)19(23,14-3-1-5-17(21)11-14)15-4-2-6-18(22)12-15/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9558 kcal/mol

Physical Properties
Molecular Weight: 375.212 g/mol	logS: -6.37205	SlogP: 5.323	Reactive groups: 0

Topological Properties
Globularity: 0.397399	Sterimol/B1: 2.48873	Sterimol/B2: 2.72892	Sterimol/B3: 5.51386
Sterimol/B4: 8.8248	Sterimol/L: 13.1724

Surface and Volume Properties
Accessible surface: 540.401	Positive charged surface: 215.176	Negative charged surface: 325.225	Volume: 303.75
Hydrophobic surface: 519.256	Hydrophilic surface: 21.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.