MMsINC Database Search


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

MMsINC code: MMs02382423

Type: Neutral
Formula: C₁₇H₁₅FO₅

SMILES:

Fc1cc(O)c(O)cc1\C=C\C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H15FO5/c1-22-11-4-5-12(17(8-11)23-2)14(19)6-3-10-7-15(20)16(21)9-13(10)18/h3-9,20-21H,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.966 kcal/mol

Physical Properties
Molecular Weight: 318.3 g/mol	logS: -3.63535	SlogP: 3.1502	Reactive groups: 1

Topological Properties
Globularity: 0.00666534	Sterimol/B1: 1.969	Sterimol/B2: 2.39047	Sterimol/B3: 2.50801
Sterimol/B4: 8.80469	Sterimol/L: 16.2025

Surface and Volume Properties
Accessible surface: 564.483	Positive charged surface: 364.021	Negative charged surface: 200.462	Volume: 286.5
Hydrophobic surface: 422.852	Hydrophilic surface: 141.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.