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MMsINC code: MMs01445122

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C18H16N2O8/c1-26-15-8-7-11(9-14(15)20(24)25)17(22)28-10-16(21)19-13-6-4-3-5-12(13)18(23)27-2/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.289 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.98538	SlogP: 2.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0167107	Sterimol/B1: 2.42103	Sterimol/B2: 3.7309	Sterimol/B3: 3.84791
Sterimol/B4: 7.02115	Sterimol/L: 19.3697

Surface and Volume Properties
Accessible surface: 647.218	Positive charged surface: 402.539	Negative charged surface: 244.679	Volume: 333.875
Hydrophobic surface: 462.794	Hydrophilic surface: 184.424

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

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Ions/Tautomers related molecules: no related molecules available.