MMsINC Database Search


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MMsINC code: MMs01366559

Type: Neutral
Formula: C₂₂H₁₈FNO₃

SMILES:

Fc1cc(ccc1)C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H18FNO3/c23-19-13-7-12-18(14-19)22(26)27-15-20(25)24-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5303 kcal/mol

Physical Properties
Molecular Weight: 363.388 g/mol	logS: -5.76996	SlogP: 3.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0890761	Sterimol/B1: 2.45264	Sterimol/B2: 3.395	Sterimol/B3: 5.07626
Sterimol/B4: 8.49003	Sterimol/L: 17.9414

Surface and Volume Properties
Accessible surface: 649.596	Positive charged surface: 336.245	Negative charged surface: 313.352	Volume: 344.125
Hydrophobic surface: 572.795	Hydrophilic surface: 76.801

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.