MMsINC Database Search


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MMsINC code: MMs00869494

Type: Neutral
Formula: C₂₀H₁₆ClF₃O₄

SMILES:

Clc1c(cc(OC=2C(=O)c3c(OC=2C(F)(F)F)cc(OCC)cc3)cc1C)C

InChI:

InChI=1/C20H16ClF3O4/c1-4-26-12-5-6-14-15(9-12)28-19(20(22,23)24)18(17(14)25)27-13-7-10(2)16(21)11(3)8-13/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.965 kcal/mol

Physical Properties
Molecular Weight: 412.791 g/mol	logS: -7.11514	SlogP: 6.20344	Reactive groups: 1

Topological Properties
Globularity: 0.0763808	Sterimol/B1: 3.41816	Sterimol/B2: 4.22487	Sterimol/B3: 4.58248
Sterimol/B4: 5.84103	Sterimol/L: 18.6341

Surface and Volume Properties
Accessible surface: 621.467	Positive charged surface: 304.885	Negative charged surface: 316.582	Volume: 342.875
Hydrophobic surface: 471.211	Hydrophilic surface: 150.256

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

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Ions/Tautomers related molecules: no related molecules available.