MMsINC Database Search


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

MMsINC code: MMs02772887

Type: Neutral
Formula: C₂₁H₁₃FO₃

SMILES:

Fc1ccc(cc1)COC(=O)c1cc-2c(cc1)C(=O)c1c-2cccc1

InChI:

InChI=1/C21H13FO3/c22-15-8-5-13(6-9-15)12-25-21(24)14-7-10-18-19(11-14)16-3-1-2-4-17(16)20(18)23/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9087 kcal/mol

Physical Properties
Molecular Weight: 332.33 g/mol	logS: -6.68318	SlogP: 4.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0297688	Sterimol/B1: 2.53652	Sterimol/B2: 3.6194	Sterimol/B3: 3.61982
Sterimol/B4: 6.46937	Sterimol/L: 19.042

Surface and Volume Properties
Accessible surface: 580.583	Positive charged surface: 285.332	Negative charged surface: 283.725	Volume: 304
Hydrophobic surface: 492.748	Hydrophilic surface: 87.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.