MMsINC Database Search


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MMsINC code: MMs00734659

Type: Neutral
Formula: C₁₅H₁₀BrClF₃NO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(cc1Cl)C(F)(F)F

InChI:

InChI=1/C15H10BrClF3NO2/c1-23-13-5-2-8(6-10(13)16)14(22)21-12-4-3-9(7-11(12)17)15(18,19)20/h2-7H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4767 kcal/mol

Physical Properties
Molecular Weight: 408.601 g/mol	logS: -6.28648	SlogP: 5.6937	Reactive groups: 0

Topological Properties
Globularity: 0.0149777	Sterimol/B1: 2.57324	Sterimol/B2: 3.05831	Sterimol/B3: 3.20774
Sterimol/B4: 5.76548	Sterimol/L: 17.4724

Surface and Volume Properties
Accessible surface: 562.608	Positive charged surface: 208.139	Negative charged surface: 354.468	Volume: 292.25
Hydrophobic surface: 424.583	Hydrophilic surface: 138.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.