MMsINC Database Search


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MMsINC code: MMs00650123

Type: Neutral
Formula: C₁₇H₁₂F₃NO₄

SMILES:

FC(F)(F)C(=O)Nc1ccccc1C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C17H12F3NO4/c18-17(19,20)16(24)21-13-9-5-4-8-12(13)15(23)25-10-14(22)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.305 kcal/mol

Physical Properties
Molecular Weight: 351.28 g/mol	logS: -5.15094	SlogP: 3.647	Reactive groups: 0

Topological Properties
Globularity: 0.0105325	Sterimol/B1: 2.67998	Sterimol/B2: 2.8041	Sterimol/B3: 4.45052
Sterimol/B4: 6.55609	Sterimol/L: 16.1782

Surface and Volume Properties
Accessible surface: 569.297	Positive charged surface: 249.555	Negative charged surface: 319.742	Volume: 291
Hydrophobic surface: 361.702	Hydrophilic surface: 207.595

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.