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MMsINC code: MMs00480605

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

O(C(=O)c1cc(ccc1)-c1[nH]c2cc(ccc2n1)C(O)=O)C

InChI:

InChI=1/C16H12N2O4/c1-22-16(21)11-4-2-3-9(7-11)14-17-12-6-5-10(15(19)20)8-13(12)18-14/h2-8H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3462 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -4.84137	SlogP: 2.7147	Reactive groups: 0

Topological Properties
Globularity: 0.00233645	Sterimol/B1: 2.37465	Sterimol/B2: 2.37535	Sterimol/B3: 2.9125
Sterimol/B4: 6.54986	Sterimol/L: 18.6755

Surface and Volume Properties
Accessible surface: 536.64	Positive charged surface: 324.674	Negative charged surface: 211.967	Volume: 269.25
Hydrophobic surface: 365.569	Hydrophilic surface: 171.071

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00480606
AURORAFEINCHEMIE-ZINC06740834