MMsINC Database Search


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

MMsINC code: MMs01199589

Type: Ionized
Formula: C₁₇H₁₂F₂NO₂-

SMILES:

Fc1cc(F)ccc1C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13F2NO2/c18-10-5-6-11(15(19)7-10)13(8-17(21)22)14-9-20-16-4-2-1-3-12(14)16/h1-7,9,13,20H,8H2,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5692 kcal/mol

Physical Properties
Molecular Weight: 300.284 g/mol	logS: -4.08044	SlogP: 2.718	Reactive groups: 0

Topological Properties
Globularity: 0.259665	Sterimol/B1: 3.03809	Sterimol/B2: 4.27707	Sterimol/B3: 5.51069
Sterimol/B4: 5.75472	Sterimol/L: 12.8045

Surface and Volume Properties
Accessible surface: 491.413	Positive charged surface: 230.127	Negative charged surface: 257.869	Volume: 267.875
Hydrophobic surface: 363.562	Hydrophilic surface: 127.851

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01199588
COMGENEX-ZINC06740755