MMsINC Database Search


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MMsINC code: MMs01363401

Type: Neutral
Formula: C₂₁H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1cc(ccc1)-c1ccc(O)cc1

InChI:

InChI=1/C21H16F3NO2/c22-21(23,24)18-6-1-3-14(11-18)13-25-20(27)17-5-2-4-16(12-17)15-7-9-19(26)10-8-15/h1-12,26H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4716 kcal/mol

Physical Properties
Molecular Weight: 371.358 g/mol	logS: -6.41989	SlogP: 5.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0458008	Sterimol/B1: 2.46286	Sterimol/B2: 3.97589	Sterimol/B3: 4.95166
Sterimol/B4: 6.18258	Sterimol/L: 19.7768

Surface and Volume Properties
Accessible surface: 625.033	Positive charged surface: 275.715	Negative charged surface: 338.922	Volume: 329.75
Hydrophobic surface: 424.484	Hydrophilic surface: 200.549

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: no related molecules available.