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MMsINC code: MMs01076471

Type: Neutral
Formula: C₂₁H₁₂N₂O₇

SMILES:

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

InChI:

InChI=1/C21H12N2O7/c24-19-17-8-7-16(30-15-6-2-5-14(10-15)23(28)29)11-18(17)20(25)22(19)13-4-1-3-12(9-13)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)=121.755 kcal/mol

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

Topological Properties
Globularity: 0.0349055	Sterimol/B1: 2.49258	Sterimol/B2: 3.5244	Sterimol/B3: 3.89289
Sterimol/B4: 6.33315	Sterimol/L: 20.8817

Surface and Volume Properties
Accessible surface: 621.861	Positive charged surface: 283.742	Negative charged surface: 338.119	Volume: 338.875
Hydrophobic surface: 374.619	Hydrophilic surface: 247.242

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

MMs01076472
CHEMSTAR-ZINC00754580