MMsINC Database Search


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MMsINC code: MMs01082258

Type: Neutral
Formula: C₂₂H₁₄N₂O₉

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc(OC(=O)c2ccc([N+](=O)[O-])
cc2)ccc1C(=O)C

InChI:

InChI=1/C22H14N2O9/c1-13(25)19-11-10-18(32-21(26)14-2-6-16(7-3-14)23(28)29)12-20(19)33-22(27)15-4-8-17(9-5-15)24(30)31/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.479 kcal/mol

Physical Properties
Molecular Weight: 450.359 g/mol	logS: -7.50573	SlogP: 4.144	Reactive groups: 0

Topological Properties
Globularity: 0.0446637	Sterimol/B1: 2.15246	Sterimol/B2: 3.03099	Sterimol/B3: 4.33312
Sterimol/B4: 10.1262	Sterimol/L: 20.7904

Surface and Volume Properties
Accessible surface: 692.766	Positive charged surface: 297.32	Negative charged surface: 395.446	Volume: 373.375
Hydrophobic surface: 453.067	Hydrophilic surface: 239.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.