MMsINC Database Search


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

MMsINC code: MMs01110335

Type: Ionized
Formula: C₁₄H₈FINO₃-

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C14H9FINO3/c15-9-3-1-8(2-4-9)13(18)17-12-6-5-10(16)7-11(12)14(19)20/h1-7H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9334 kcal/mol

Physical Properties
Molecular Weight: 384.124 g/mol	logS: -4.87122	SlogP: 2.0461	Reactive groups: 0

Topological Properties
Globularity: 0.0132098	Sterimol/B1: 2.13181	Sterimol/B2: 2.65723	Sterimol/B3: 2.95369
Sterimol/B4: 6.47394	Sterimol/L: 16.4547

Surface and Volume Properties
Accessible surface: 494.908	Positive charged surface: 175.925	Negative charged surface: 318.983	Volume: 258.125
Hydrophobic surface: 389.622	Hydrophilic surface: 105.286

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:

MMs01110334
CHEMSTAR-ZINC04179386