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MMsINC code: MMs01445105

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

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

InChI:

InChI=1/C20H22N2O6/c1-4-13(2)15-7-5-6-8-16(15)21-19(23)12-28-20(24)14-9-10-18(27-3)17(11-14)22(25)26/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.956 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -6.30978	SlogP: 3.9124	Reactive groups: 0

Topological Properties
Globularity: 0.0303396	Sterimol/B1: 2.46279	Sterimol/B2: 2.80565	Sterimol/B3: 5.08673
Sterimol/B4: 8.34844	Sterimol/L: 18.7109

Surface and Volume Properties
Accessible surface: 668.565	Positive charged surface: 404.021	Negative charged surface: 264.544	Volume: 357.125
Hydrophobic surface: 473.997	Hydrophilic surface: 194.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.