MMsINC Database Search


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MMsINC code: MMs01337808

Type: Neutral
Formula: C₁₈H₁₂ClF₃N₂O₂

SMILES:

Clc1cc(ccc1OC)\C=C(\C(=O)Nc1cc(ccc1)C(F)(F)F)/C#N

InChI:

InChI=1/C18H12ClF3N2O2/c1-26-16-6-5-11(8-15(16)19)7-12(10-23)17(25)24-14-4-2-3-13(9-14)18(20,21)22/h2-9H,1H3,(H,24,25)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.485 kcal/mol

Physical Properties
Molecular Weight: 380.753 g/mol	logS: -6.08887	SlogP: 5.22458	Reactive groups: 0

Topological Properties
Globularity: 0.0235775	Sterimol/B1: 3.29769	Sterimol/B2: 4.17132	Sterimol/B3: 4.23968
Sterimol/B4: 4.47068	Sterimol/L: 19.7149

Surface and Volume Properties
Accessible surface: 594.66	Positive charged surface: 259.196	Negative charged surface: 335.464	Volume: 314.75
Hydrophobic surface: 397.435	Hydrophilic surface: 197.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.