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MMsINC code: MMs00506699

Type: Ionized
Formula: C₁₉H₁₂FN₂O₆-

SMILES:

Fc1ccccc1N1C(=O)\C(=C/c2ccc(OCC(=O)[O-])cc2)\C(=O)NC1=O

InChI:

InChI=1/C19H13FN2O6/c20-14-3-1-2-4-15(14)22-18(26)13(17(25)21-19(22)27)9-11-5-7-12(8-6-11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4538 kcal/mol

Physical Properties
Molecular Weight: 383.311 g/mol	logS: -5.13062	SlogP: 0.6208	Reactive groups: 0

Topological Properties
Globularity: 0.0307529	Sterimol/B1: 2.38089	Sterimol/B2: 2.84317	Sterimol/B3: 3.90276
Sterimol/B4: 6.34641	Sterimol/L: 20.4944

Surface and Volume Properties
Accessible surface: 608.939	Positive charged surface: 302.291	Negative charged surface: 306.648	Volume: 323
Hydrophobic surface: 377.492	Hydrophilic surface: 231.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00506698
CHEMBLOCK-ZINC00706534