MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03086659

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.834 kcal/mol

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

Topological Properties
Globularity: 0.286784	Sterimol/B1: 3.5067	Sterimol/B2: 5.05086	Sterimol/B3: 5.21804
Sterimol/B4: 6.16289	Sterimol/L: 12.882

Surface and Volume Properties
Accessible surface: 494.867	Positive charged surface: 330.597	Negative charged surface: 164.27	Volume: 259.125
Hydrophobic surface: 236.653	Hydrophilic surface: 258.214

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03086660
PUBCHEM-ZINC03998817