MMsINC Database Search


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MMsINC code: MMs03088263

Type: Neutral
Formula: C₂₀H₁₂ClF₃N₂O₂

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)C(=O)\C=C\c1ccncc1)C(F)(F)F

InChI:

InChI=1/C20H12ClF3N2O2/c21-17-11-15(20(22,23)24)12-26-19(17)28-16-4-2-14(3-5-16)18(27)6-1-13-7-9-25-10-8-13/h1-12H/b6-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.439 kcal/mol

Physical Properties
Molecular Weight: 404.775 g/mol	logS: -5.33204	SlogP: 6.1487	Reactive groups: 1

Topological Properties
Globularity: 0.0619106	Sterimol/B1: 2.52939	Sterimol/B2: 4.2565	Sterimol/B3: 5.50631
Sterimol/B4: 6.62194	Sterimol/L: 19.7654

Surface and Volume Properties
Accessible surface: 640.759	Positive charged surface: 293.463	Negative charged surface: 347.297	Volume: 337.25
Hydrophobic surface: 475.407	Hydrophilic surface: 165.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.