MMsINC Database Search


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MMsINC code: MMs01939371

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₃

SMILES:

FC(F)(F)C1(O)N=C(N(Cc2ccc(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H15F3N2O3/c1-26-14-9-7-12(8-10-14)11-23-15(13-5-3-2-4-6-13)22-17(25,16(23)24)18(19,20)21/h2-10,25H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.735 kcal/mol

Physical Properties
Molecular Weight: 364.323 g/mol	logS: -4.81063	SlogP: 3.4214	Reactive groups: 1

Topological Properties
Globularity: 0.184785	Sterimol/B1: 3.19727	Sterimol/B2: 4.93997	Sterimol/B3: 5.13104
Sterimol/B4: 6.82698	Sterimol/L: 13.4506

Surface and Volume Properties
Accessible surface: 552.122	Positive charged surface: 290.333	Negative charged surface: 261.79	Volume: 308.875
Hydrophobic surface: 363.889	Hydrophilic surface: 188.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.