MMsINC Database Search


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MMsINC code: MMs01588290

Type: Neutral
Formula: C₂₂H₁₈FNO₃

SMILES:

Fc1ccccc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H18FNO3/c23-19-14-8-7-13-18(19)22(26)27-15-20(25)24-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/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)=84.6211 kcal/mol

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

Topological Properties
Globularity: 0.0888637	Sterimol/B1: 2.45217	Sterimol/B2: 3.39471	Sterimol/B3: 5.07032
Sterimol/B4: 8.50189	Sterimol/L: 17.923

Surface and Volume Properties
Accessible surface: 647.208	Positive charged surface: 343.365	Negative charged surface: 303.842	Volume: 344.625
Hydrophobic surface: 572.68	Hydrophilic surface: 74.528

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.