MMsINC Database Search


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MMsINC code: MMs02862295

Type: Neutral
Formula: C₂₃H₂₁FO₂

SMILES:

Fc1ccc(cc1)C1(O)c2c(cc(OC)cc2)CCC1c1ccccc1

InChI:

InChI=1/C23H21FO2/c1-26-20-12-14-22-17(15-20)7-13-21(16-5-3-2-4-6-16)23(22,25)18-8-10-19(24)11-9-18/h2-6,8-12,14-15,21,25H,7,13H2,1H3/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.486 kcal/mol

Physical Properties
Molecular Weight: 348.417 g/mol	logS: -5.67218	SlogP: 5.11167	Reactive groups: 0

Topological Properties
Globularity: 0.144101	Sterimol/B1: 3.90189	Sterimol/B2: 4.28929	Sterimol/B3: 5.2666
Sterimol/B4: 6.49766	Sterimol/L: 16.3954

Surface and Volume Properties
Accessible surface: 573.528	Positive charged surface: 359.559	Negative charged surface: 213.969	Volume: 337.5
Hydrophobic surface: 545.548	Hydrophilic surface: 27.98

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

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.