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MMsINC code: MMs01728762

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C([O-])c1ccccc1NC(=O)\C=C(\O)/NCc1ccccc1

InChI:

InChI=1/C17H16N2O4/c20-15(18-11-12-6-2-1-3-7-12)10-16(21)19-14-9-5-4-8-13(14)17(22)23/h1-10,18,20H,11H2,(H,19,21)(H,22,23)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9813 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.58752	SlogP: 1.4442	Reactive groups: 0

Topological Properties
Globularity: 0.0434682	Sterimol/B1: 2.9446	Sterimol/B2: 3.64071	Sterimol/B3: 3.64228
Sterimol/B4: 7.85872	Sterimol/L: 15.4883

Surface and Volume Properties
Accessible surface: 568.378	Positive charged surface: 304.043	Negative charged surface: 264.335	Volume: 291.5
Hydrophobic surface: 414.107	Hydrophilic surface: 154.271

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01728756
IBS-ZINC00045281