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MMsINC code: MMs00157014

Type: Neutral
Formula: C₂₁H₁₂N₂O₇

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(
O)=O

InChI:

InChI=1/C21H12N2O7/c24-19-17-9-8-16(30-15-6-4-13(5-7-15)23(28)29)11-18(17)20(25)22(19)14-3-1-2-12(10-14)21(26)27/h1-11H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.435 kcal/mol

Physical Properties
Molecular Weight: 404.334 g/mol	logS: -6.30093	SlogP: 3.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0488064	Sterimol/B1: 2.44187	Sterimol/B2: 3.72344	Sterimol/B3: 4.62708
Sterimol/B4: 6.26481	Sterimol/L: 20.4423

Surface and Volume Properties
Accessible surface: 622.183	Positive charged surface: 282.913	Negative charged surface: 339.27	Volume: 339.75
Hydrophobic surface: 373.609	Hydrophilic surface: 248.574

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

MMs00157015
ASINEX-ZINC00754577