MMsINC Database Search


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MMsINC code: MMs00513754

Type: Neutral
Formula: C₂₁H₁₈F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-n1c(ccc1CCC(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C21H18F3NO2/c1-14-6-8-15(9-7-14)18-12-10-16(11-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-10,12H,11,13H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.661 kcal/mol

Physical Properties
Molecular Weight: 373.374 g/mol	logS: -5.53733	SlogP: 5.80019	Reactive groups: 0

Topological Properties
Globularity: 0.143884	Sterimol/B1: 3.05522	Sterimol/B2: 5.30648	Sterimol/B3: 5.68664
Sterimol/B4: 5.89135	Sterimol/L: 16.1598

Surface and Volume Properties
Accessible surface: 575.258	Positive charged surface: 299.394	Negative charged surface: 275.864	Volume: 338
Hydrophobic surface: 406.264	Hydrophilic surface: 168.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00513755
CHEMBLOCK-ZINC01072803