MMsINC Database Search


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MMsINC code: MMs01587498

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C18H16F3NO4/c1-25-13-6-4-5-12(9-13)10-22-16(23)11-26-17(24)14-7-2-3-8-15(14)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8164 kcal/mol

Physical Properties
Molecular Weight: 367.323 g/mol	logS: -4.81401	SlogP: 3.7651	Reactive groups: 0

Topological Properties
Globularity: 0.0380723	Sterimol/B1: 2.39314	Sterimol/B2: 3.16477	Sterimol/B3: 5.52961
Sterimol/B4: 5.59922	Sterimol/L: 19.5952

Surface and Volume Properties
Accessible surface: 615.902	Positive charged surface: 346.086	Negative charged surface: 269.816	Volume: 317.5
Hydrophobic surface: 437.896	Hydrophilic surface: 178.006

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.