MMsINC Database Search


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MMsINC code: MMs01469806

Type: Neutral
Formula: C₂₂H₁₆F₃NO₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C22H16F3NO4/c23-16-10-11-17(21(25)20(16)24)26-19(27)13-30-22(28)15-8-4-5-9-18(15)29-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.466 kcal/mol

Physical Properties
Molecular Weight: 415.367 g/mol	logS: -6.46626	SlogP: 4.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0301177	Sterimol/B1: 2.50412	Sterimol/B2: 3.60601	Sterimol/B3: 3.74422
Sterimol/B4: 10.1639	Sterimol/L: 19.1228

Surface and Volume Properties
Accessible surface: 686.092	Positive charged surface: 361.956	Negative charged surface: 324.136	Volume: 357.625
Hydrophobic surface: 604.497	Hydrophilic surface: 81.595

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.