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MMsINC code: MMs02873908

Type: Neutral
Formula: C₁₃H₁₆N₂O₉

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(cc([N+](=O)[O-])c1)C(O)=O

InChI:

InChI=1/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)/t8-,9+,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.952 kcal/mol

Physical Properties
Molecular Weight: 344.276 g/mol	logS: -1.30302	SlogP: -1.4952	Reactive groups: 0

Topological Properties
Globularity: 0.127916	Sterimol/B1: 3.17947	Sterimol/B2: 4.03611	Sterimol/B3: 4.61467
Sterimol/B4: 5.05023	Sterimol/L: 14.1724

Surface and Volume Properties
Accessible surface: 552.809	Positive charged surface: 324.801	Negative charged surface: 228.008	Volume: 275.875
Hydrophobic surface: 188.156	Hydrophilic surface: 364.653

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02873909
PUBCHEM-ZINC02124579