MMsINC Database Search


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MMsINC code: MMs02567690

Type: Neutral
Formula: C₂₂H₁₈FNO₃

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2ccc(cc2)-c2ccccc2)C)cc1

InChI:

InChI=1/C22H18FNO3/c1-15(21(25)24-20-13-11-19(23)12-14-20)27-22(26)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15H,1H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.65 kcal/mol

Physical Properties
Molecular Weight: 363.388 g/mol	logS: -6.81161	SlogP: 4.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0217255	Sterimol/B1: 2.27542	Sterimol/B2: 2.37225	Sterimol/B3: 4.19715
Sterimol/B4: 7.34129	Sterimol/L: 20.7426

Surface and Volume Properties
Accessible surface: 647.339	Positive charged surface: 318.958	Negative charged surface: 318.023	Volume: 345.375
Hydrophobic surface: 557.738	Hydrophilic surface: 89.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.