MMsINC Database Search


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MMsINC code: MMs03011963

Type: Neutral
Formula: C₂₂H₁₆FNO

SMILES:

Fc1cc(-c2nc3c(cccc3)c(-c3ccccc3)c2C)c(O)cc1

InChI:

InChI=1/C22H16FNO/c1-14-21(15-7-3-2-4-8-15)17-9-5-6-10-19(17)24-22(14)18-13-16(23)11-12-20(18)25/h2-13,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.656 kcal/mol

Physical Properties
Molecular Weight: 329.374 g/mol	logS: -6.88848	SlogP: 5.72192	Reactive groups: 0

Topological Properties
Globularity: 0.0986589	Sterimol/B1: 3.05505	Sterimol/B2: 3.40524	Sterimol/B3: 3.54017
Sterimol/B4: 8.60547	Sterimol/L: 14.4792

Surface and Volume Properties
Accessible surface: 552.014	Positive charged surface: 296.878	Negative charged surface: 248.621	Volume: 317.75
Hydrophobic surface: 496.427	Hydrophilic surface: 55.587

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.