MMsINC Database Search


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MMsINC code: MMs01410037

Type: Neutral
Formula: C₁₈H₁₄F₃NO₄

SMILES:

FC(F)(F)c1ccccc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C18H14F3NO4/c1-11(23)12-5-4-6-13(9-12)22-16(24)10-26-17(25)14-7-2-3-8-15(14)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1755 kcal/mol

Physical Properties
Molecular Weight: 365.307 g/mol	logS: -5.13186	SlogP: 4.015	Reactive groups: 0

Topological Properties
Globularity: 0.0190614	Sterimol/B1: 2.65964	Sterimol/B2: 2.81558	Sterimol/B3: 3.29331
Sterimol/B4: 6.99507	Sterimol/L: 17.3484

Surface and Volume Properties
Accessible surface: 595.282	Positive charged surface: 293.28	Negative charged surface: 302.002	Volume: 306.375
Hydrophobic surface: 396.689	Hydrophilic surface: 198.593

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.