MMsINC Database Search


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

MMsINC code: MMs00133914

Type: Ionized
Formula: C₁₇H₁₁FNO₂-

SMILES:

Fc1cc2c(nc(-c3ccccc3)c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C17H12FNO2/c1-10-15(17(20)21)13-9-12(18)7-8-14(13)19-16(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1452 kcal/mol

Physical Properties
Molecular Weight: 280.278 g/mol	logS: -5.0539	SlogP: 2.71282	Reactive groups: 0

Topological Properties
Globularity: 0.0724007	Sterimol/B1: 2.85954	Sterimol/B2: 2.92621	Sterimol/B3: 3.78091
Sterimol/B4: 7.11763	Sterimol/L: 14.4854

Surface and Volume Properties
Accessible surface: 483.175	Positive charged surface: 220.277	Negative charged surface: 256.757	Volume: 258
Hydrophobic surface: 397.621	Hydrophilic surface: 85.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00133913
ASINEX-ZINC00421763