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MMsINC code: MMs01675221

Type: Neutral
Formula: C₂₀H₁₄N₂O₅

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(O)=O)/C(/CC2)=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H14N2O5/c23-18-15-6-5-14(20(26)27)10-16(15)21-17-13(7-8-22(17)18)9-11-1-3-12(4-2-11)19(24)25/h1-6,9-10H,7-8H2,(H,24,25)(H,26,27)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6179 kcal/mol

Physical Properties
Molecular Weight: 362.341 g/mol	logS: -4.33833	SlogP: 3.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0163093	Sterimol/B1: 2.1868	Sterimol/B2: 3.55458	Sterimol/B3: 4.7263
Sterimol/B4: 5.36764	Sterimol/L: 19.5845

Surface and Volume Properties
Accessible surface: 593.928	Positive charged surface: 338.242	Negative charged surface: 255.686	Volume: 318.625
Hydrophobic surface: 347.507	Hydrophilic surface: 246.421

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01675222
ENAMINE-ZINC06566200