MMsINC Database Search


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MMsINC code: MMs03471072

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)/C(=N/NC(=O)C(F)(F)F)/C

InChI:

InChI=1/C18H16ClF3N2O3/c1-11(23-24-17(25)18(20,21)22)13-5-8-15(16(9-13)26-2)27-10-12-3-6-14(19)7-4-12/h3-9H,10H2,1-2H3,(H,24,25)/b23-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.669 kcal/mol

Physical Properties
Molecular Weight: 400.784 g/mol	logS: -5.76235	SlogP: 5.0164	Reactive groups: 0

Topological Properties
Globularity: 0.0735231	Sterimol/B1: 2.77241	Sterimol/B2: 3.83918	Sterimol/B3: 4.46788
Sterimol/B4: 8.44943	Sterimol/L: 18.0162

Surface and Volume Properties
Accessible surface: 647.657	Positive charged surface: 309.728	Negative charged surface: 337.929	Volume: 334.5
Hydrophobic surface: 461.811	Hydrophilic surface: 185.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.