MMsINC Database Search


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

MMsINC code: MMs03068382

Type: Ionized
Formula: C₁₇H₁₃FNO₃-

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H14FNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0799 kcal/mol

Physical Properties
Molecular Weight: 298.293 g/mol	logS: -4.70664	SlogP: 2.27497	Reactive groups: 0

Topological Properties
Globularity: 0.0409449	Sterimol/B1: 2.99842	Sterimol/B2: 3.15127	Sterimol/B3: 4.34443
Sterimol/B4: 5.68337	Sterimol/L: 16.1825

Surface and Volume Properties
Accessible surface: 512.052	Positive charged surface: 277.21	Negative charged surface: 230.277	Volume: 273.75
Hydrophobic surface: 408.913	Hydrophilic surface: 103.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03068381
PUBCHEM-ZINC03746328