MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03073004

Type: Neutral
Formula: C₂₂H₁₆FNO₂

SMILES:

Fc1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CC(O)=O)cc1

InChI:

InChI=1/C22H16FNO2/c23-17-10-11-20-18(12-17)19(13-21(25)26)22(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,24H,13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2485 kcal/mol

Physical Properties
Molecular Weight: 345.373 g/mol	logS: -6.82219	SlogP: 5.26807	Reactive groups: 0

Topological Properties
Globularity: 0.0252549	Sterimol/B1: 2.94247	Sterimol/B2: 3.25084	Sterimol/B3: 4.40578
Sterimol/B4: 6.08637	Sterimol/L: 18.3638

Surface and Volume Properties
Accessible surface: 586.328	Positive charged surface: 281.706	Negative charged surface: 290.362	Volume: 326.375
Hydrophobic surface: 482.247	Hydrophilic surface: 104.081

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03073005
PUBCHEM-ZINC03759890