MMsINC Database Search


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

MMsINC code: MMs02933534

Type: Ionized
Formula: C₁₈H₁₂FN₂O₄-

SMILES:

Fc1ccccc1CN1C(=O)/C(/NC1=O)=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H13FN2O4/c19-14-4-2-1-3-13(14)10-21-16(22)15(20-18(21)25)9-11-5-7-12(8-6-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9112 kcal/mol

Physical Properties
Molecular Weight: 339.302 g/mol	logS: -4.66649	SlogP: 1.5485	Reactive groups: 0

Topological Properties
Globularity: 0.0462453	Sterimol/B1: 2.5113	Sterimol/B2: 2.68806	Sterimol/B3: 4.0412
Sterimol/B4: 7.44902	Sterimol/L: 16.8796

Surface and Volume Properties
Accessible surface: 552.985	Positive charged surface: 275.777	Negative charged surface: 277.208	Volume: 297.25
Hydrophobic surface: 360.328	Hydrophilic surface: 192.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02933533
PUBCHEM-ZINC02833569