MMsINC Database Search


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MMsINC code: MMs00188739

Type: Neutral
Formula: C₁₇H₁₀ClF₃O₃

SMILES:

Clc1ccc(cc1)C=1C(=O)c2c(OC=1C(F)(F)F)c(C)c(O)cc2

InChI:

InChI=1/C17H10ClF3O3/c1-8-12(22)7-6-11-14(23)13(9-2-4-10(18)5-3-9)16(17(19,20)21)24-15(8)11/h2-7,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8346 kcal/mol

Physical Properties
Molecular Weight: 354.711 g/mol	logS: -6.17388	SlogP: 5.32262	Reactive groups: 1

Topological Properties
Globularity: 0.0617851	Sterimol/B1: 3.11462	Sterimol/B2: 3.12454	Sterimol/B3: 3.75647
Sterimol/B4: 6.47474	Sterimol/L: 16.1589

Surface and Volume Properties
Accessible surface: 513.603	Positive charged surface: 219.891	Negative charged surface: 293.712	Volume: 281
Hydrophobic surface: 360.255	Hydrophilic surface: 153.348

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.