MMsINC Database Search


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MMsINC code: MMs03008976

Type: Neutral
Formula: C₂₂H₁₅F₄NO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1ccccc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C22H15F4NO3/c23-16-10-8-14(9-11-16)20(28)13-30-21(29)18-6-1-2-7-19(18)27-17-5-3-4-15(12-17)22(24,25)26/h1-12,27H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.957 kcal/mol

Physical Properties
Molecular Weight: 417.358 g/mol	logS: -6.83771	SlogP: 5.9393	Reactive groups: 0

Topological Properties
Globularity: 0.0675913	Sterimol/B1: 2.48925	Sterimol/B2: 3.62076	Sterimol/B3: 4.34264
Sterimol/B4: 11.0635	Sterimol/L: 15.7116

Surface and Volume Properties
Accessible surface: 649.568	Positive charged surface: 298.784	Negative charged surface: 350.785	Volume: 353.375
Hydrophobic surface: 473.451	Hydrophilic surface: 176.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.