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MMsINC code: MMs01444821

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C17H22N2O6/c1-11-5-3-4-6-13(11)18-16(20)10-25-17(21)12-7-8-15(24-2)14(9-12)19(22)23/h7-9,11,13H,3-6,10H2,1-2H3,(H,18,20)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8603 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -4.4527	SlogP: 2.4551	Reactive groups: 0

Topological Properties
Globularity: 0.0372213	Sterimol/B1: 2.28628	Sterimol/B2: 3.22996	Sterimol/B3: 5.24064
Sterimol/B4: 5.91218	Sterimol/L: 18.7481

Surface and Volume Properties
Accessible surface: 612.551	Positive charged surface: 404.087	Negative charged surface: 208.464	Volume: 322.625
Hydrophobic surface: 432.902	Hydrophilic surface: 179.649

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

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.