MMsINC Database Search


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

MMsINC code: MMs00832233

Type: Ionized
Formula: C₂₀H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H18FNO2/c1-14-2-8-17(9-3-14)22-18(11-13-20(23)24)10-12-19(22)15-4-6-16(21)7-5-15/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9242 kcal/mol

Physical Properties
Molecular Weight: 322.359 g/mol	logS: -5.03621	SlogP: 3.27429	Reactive groups: 0

Topological Properties
Globularity: 0.146914	Sterimol/B1: 1.969	Sterimol/B2: 3.63997	Sterimol/B3: 3.6502
Sterimol/B4: 10.2693	Sterimol/L: 14.8069

Surface and Volume Properties
Accessible surface: 559.966	Positive charged surface: 301.234	Negative charged surface: 258.732	Volume: 317.125
Hydrophobic surface: 461.08	Hydrophilic surface: 98.886

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

Parent related molecule:

MMs00832232
CHEMDIV-ZINC00094792