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MMsINC code: MMs00606627

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C13H16N2O6/c1-3-12(16)14-9(13(17)18)6-8-4-5-11(21-2)10(7-8)15(19)20/h4-5,7,9H,3,6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4874 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -2.63806	SlogP: 1.12527	Reactive groups: 0

Topological Properties
Globularity: 0.146971	Sterimol/B1: 2.51377	Sterimol/B2: 3.25177	Sterimol/B3: 4.66136
Sterimol/B4: 8.36381	Sterimol/L: 12.7889

Surface and Volume Properties
Accessible surface: 519.473	Positive charged surface: 316.834	Negative charged surface: 202.639	Volume: 262.125
Hydrophobic surface: 299.91	Hydrophilic surface: 219.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00606628
CHEMBRIDGE-ZINC00311953