MMsINC Database Search


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MMsINC code: MMs00146375

Type: Neutral
Formula: C₁₈H₁₂ClF₃N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H12ClF3N2O2/c1-10-15(16(24-26-10)13-7-2-3-8-14(13)19)17(25)23-12-6-4-5-11(9-12)18(20,21)22/h2-9H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.257 kcal/mol

Physical Properties
Molecular Weight: 380.753 g/mol	logS: -6.50063	SlogP: 5.88602	Reactive groups: 0

Topological Properties
Globularity: 0.138966	Sterimol/B1: 2.40439	Sterimol/B2: 3.6569	Sterimol/B3: 4.14666
Sterimol/B4: 9.68879	Sterimol/L: 14.2858

Surface and Volume Properties
Accessible surface: 581.706	Positive charged surface: 219.868	Negative charged surface: 361.838	Volume: 309.25
Hydrophobic surface: 432.073	Hydrophilic surface: 149.633

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.