MMsINC Database Search


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

MMsINC code: MMs01839462

Type: Ionized
Formula: C₂₀H₁₉FNO₄+

SMILES:

Fc1cc(ccc1)\C=C\1/Oc2c(ccc(O)c2C[NH+]2CCOCC2)C/1=O

InChI:

InChI=1/C20H18FNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/p+1/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5758 kcal/mol

Physical Properties
Molecular Weight: 356.373 g/mol	logS: -4.62006	SlogP: 1.829	Reactive groups: 1

Topological Properties
Globularity: 0.0938443	Sterimol/B1: 2.32356	Sterimol/B2: 2.96355	Sterimol/B3: 5.52829
Sterimol/B4: 8.57658	Sterimol/L: 14.7546

Surface and Volume Properties
Accessible surface: 598.697	Positive charged surface: 397.992	Negative charged surface: 200.704	Volume: 328.875
Hydrophobic surface: 494.252	Hydrophilic surface: 104.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01839461
IBS-ZINC02348043