MMsINC Database Search


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

MMsINC code: MMs00729400

Type: Neutral
Formula: C₁₈H₁₃FO₅

SMILES:

Fc1ccc(OCC(Oc2cc3c(OC(=O)C=C3C)cc2)=O)cc1

InChI:

InChI=1/C18H13FO5/c1-11-8-17(20)24-16-7-6-14(9-15(11)16)23-18(21)10-22-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2663 kcal/mol

Physical Properties
Molecular Weight: 328.295 g/mol	logS: -5.58726	SlogP: 3.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0407154	Sterimol/B1: 2.30549	Sterimol/B2: 2.63483	Sterimol/B3: 4.40355
Sterimol/B4: 7.36383	Sterimol/L: 18.8382

Surface and Volume Properties
Accessible surface: 567.732	Positive charged surface: 292.689	Negative charged surface: 275.043	Volume: 287.75
Hydrophobic surface: 457.313	Hydrophilic surface: 110.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.