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MMsINC code: MMs03523046

Type: Neutral
Formula: C₁₃H₁₅NO₉

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15NO9/c1-5-4-6(2-3-7(5)14(20)21)22-13-10(17)8(15)9(16)11(23-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.239 kcal/mol

Physical Properties
Molecular Weight: 329.261 g/mol	logS: -1.94639	SlogP: -0.82578	Reactive groups: 0

Topological Properties
Globularity: 0.0567369	Sterimol/B1: 2.60106	Sterimol/B2: 3.79454	Sterimol/B3: 3.88266
Sterimol/B4: 6.23096	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 518.705	Positive charged surface: 284.281	Negative charged surface: 234.424	Volume: 264.125
Hydrophobic surface: 228.317	Hydrophilic surface: 290.388

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs03523047
PUBCHEM-ZINC06070157