MMsINC Database Search


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

MMsINC code: MMs03071411

Type: Ionized
Formula: C₁₉H₁₅FNO₂-

SMILES:

Fc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H16FNO2/c1-11(2)12-6-8-13(9-7-12)17-10-15(19(22)23)14-4-3-5-16(20)18(14)21-17/h3-11H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8297 kcal/mol

Physical Properties
Molecular Weight: 308.332 g/mol	logS: -6.39779	SlogP: 3.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0345288	Sterimol/B1: 2.49871	Sterimol/B2: 4.32739	Sterimol/B3: 5.07441
Sterimol/B4: 5.31504	Sterimol/L: 16.518

Surface and Volume Properties
Accessible surface: 545.27	Positive charged surface: 278.737	Negative charged surface: 256.48	Volume: 296
Hydrophobic surface: 407.484	Hydrophilic surface: 137.786

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:

MMs03071410
PUBCHEM-ZINC03756772