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MMsINC code: MMs00526391

Type: Neutral
Formula: C₂₃H₁₄N₂O₄

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1cc(ccc1)-c1cc2n(c1)C=CC=C2

InChI:

InChI=1/C23H14N2O4/c26-21-19-8-7-15(23(28)29)12-20(19)22(27)25(21)18-6-3-4-14(10-18)16-11-17-5-1-2-9-24(17)13-16/h1-13H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1731 kcal/mol

Physical Properties
Molecular Weight: 382.375 g/mol	logS: -5.54531	SlogP: 4.1514	Reactive groups: 0

Topological Properties
Globularity: 4.0161e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10727	Sterimol/B3: 2.42402
Sterimol/B4: 8.46489	Sterimol/L: 20.5165

Surface and Volume Properties
Accessible surface: 622.543	Positive charged surface: 300.299	Negative charged surface: 322.244	Volume: 347.5
Hydrophobic surface: 443.235	Hydrophilic surface: 179.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00526392
CHEMBLOCK-ZINC01440360