MMsINC Database Search


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

MMsINC code: MMs03264525

Type: Ionized
Formula: C₂₃H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)C(c1ccccc1)c1c2c(n(c1)CC(=O)[O-])cccc2

InChI:

InChI=1/C23H18FNO2/c24-18-12-10-17(11-13-18)23(16-6-2-1-3-7-16)20-14-25(15-22(26)27)21-9-5-4-8-19(20)21/h1-14,23H,15H2,(H,26,27)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4974 kcal/mol

Physical Properties
Molecular Weight: 358.392 g/mol	logS: -5.56545	SlogP: 3.9769	Reactive groups: 0

Topological Properties
Globularity: 0.289345	Sterimol/B1: 2.51211	Sterimol/B2: 3.40069	Sterimol/B3: 5.25554
Sterimol/B4: 9.60604	Sterimol/L: 12.5185

Surface and Volume Properties
Accessible surface: 600.601	Positive charged surface: 297.597	Negative charged surface: 301.063	Volume: 346.75
Hydrophobic surface: 518.981	Hydrophilic surface: 81.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs03264524
PUBCHEM-ZINC05421893