MMsINC Database Search


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

MMsINC code: MMs00095467

Type: Neutral
Formula: C₂₂H₁₇FO₂

SMILES:

Fc1ccccc1C(O)C#CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17FO2/c23-20-14-8-7-13-19(20)21(24)15-16-22(25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,21,24-25H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9792 kcal/mol

Physical Properties
Molecular Weight: 332.374 g/mol	logS: -5.71238	SlogP: 4.20561	Reactive groups: 0

Topological Properties
Globularity: 0.170234	Sterimol/B1: 2.65484	Sterimol/B2: 3.45641	Sterimol/B3: 4.54069
Sterimol/B4: 8.75578	Sterimol/L: 14.9893

Surface and Volume Properties
Accessible surface: 592.286	Positive charged surface: 311.299	Negative charged surface: 280.986	Volume: 325.875
Hydrophobic surface: 514.492	Hydrophilic surface: 77.794

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.