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MMsINC code: MMs00460169

Type: Neutral
Formula: C₁₃H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-4-2-1-3-6(7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9-,10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.222 kcal/mol

Physical Properties
Molecular Weight: 299.279 g/mol	logS: -0.51279	SlogP: -1.4034	Reactive groups: 0

Topological Properties
Globularity: 0.266615	Sterimol/B1: 3.70526	Sterimol/B2: 4.01079	Sterimol/B3: 4.35278
Sterimol/B4: 5.5036	Sterimol/L: 12.5169

Surface and Volume Properties
Accessible surface: 487.577	Positive charged surface: 339.787	Negative charged surface: 147.79	Volume: 255.625
Hydrophobic surface: 246.023	Hydrophilic surface: 241.554

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: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00460170
AURORAFEINCHEMIE-ZINC03999617