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MMsINC code: MMs00545872

Type: Neutral
Formula: C₁₃H₁₆N₂O₈

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1cc([N+](=O)[O-])c(cc1)C(O)=O

InChI:

InChI=1/C13H16N2O8/c1-5-9(16)10(17)11(18)12(23-5)14-6-2-3-7(13(19)20)8(4-6)15(21)22/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t5-,9+,10+,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.208 kcal/mol

Physical Properties
Molecular Weight: 328.277 g/mol	logS: -1.83277	SlogP: -0.4676	Reactive groups: 0

Topological Properties
Globularity: 0.103718	Sterimol/B1: 2.15327	Sterimol/B2: 2.58952	Sterimol/B3: 5.09135
Sterimol/B4: 6.15393	Sterimol/L: 14.1595

Surface and Volume Properties
Accessible surface: 519.158	Positive charged surface: 302.707	Negative charged surface: 216.451	Volume: 267.375
Hydrophobic surface: 215.844	Hydrophilic surface: 303.314

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs00545873
CHEMBLOCK-ZINC04186488