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MMsINC code: MMs01557181

Type: Neutral
Formula: C₂₀H₂₄N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CCCOC)c1C)C)=O

InChI:

InChI=1/C20H24N2O7/c1-13-10-16(14(2)21(13)8-5-9-27-3)18(23)12-29-20(24)15-6-7-19(28-4)17(11-15)22(25)26/h6-7,10-11H,5,8-9,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.617 kcal/mol

Physical Properties
Molecular Weight: 404.419 g/mol	logS: -4.01489	SlogP: 3.36434	Reactive groups: 0

Topological Properties
Globularity: 0.0185752	Sterimol/B1: 2.401	Sterimol/B2: 3.21424	Sterimol/B3: 4.12598
Sterimol/B4: 7.51583	Sterimol/L: 22.3437

Surface and Volume Properties
Accessible surface: 711.186	Positive charged surface: 467.559	Negative charged surface: 243.627	Volume: 380.125
Hydrophobic surface: 545.383	Hydrophilic surface: 165.803

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.