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MMsINC code: MMs03406603

Type: Ionized
Formula: C₂₀H₁₅N₂O₄-

SMILES:

Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H16N2O4/c1-12(23)21-15-7-2-13(3-8-15)4-9-16-10-5-14-6-11-17(20(25)26)19(24)18(14)22-16/h2-11,24H,1H3,(H,21,23)(H,25,26)/p-1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9429 kcal/mol

Physical Properties
Molecular Weight: 347.35 g/mol	logS: -4.45097	SlogP: 2.4327	Reactive groups: 0

Topological Properties
Globularity: 0.0107514	Sterimol/B1: 2.60415	Sterimol/B2: 2.94501	Sterimol/B3: 4.91295
Sterimol/B4: 5.1737	Sterimol/L: 20.5098

Surface and Volume Properties
Accessible surface: 612.636	Positive charged surface: 311.658	Negative charged surface: 294.958	Volume: 321.5
Hydrophobic surface: 427.105	Hydrophilic surface: 185.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03406602
PUBCHEM-ZINC05833190