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MMsINC code: MMs03208516

Type: Ionized
Formula: C₁₃H₁₉O₈-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)C1CCCCC1

InChI:

InChI=1/C13H20O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h6-10,13-16H,1-5H2,(H,17,18)/p-1/t7-,8-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1239 kcal/mol

Physical Properties
Molecular Weight: 303.287 g/mol	logS: -1.67411	SlogP: -2.3326	Reactive groups: 0

Topological Properties
Globularity: 0.0781917	Sterimol/B1: 3.2278	Sterimol/B2: 4.1016	Sterimol/B3: 4.7506
Sterimol/B4: 5.17557	Sterimol/L: 14.7462

Surface and Volume Properties
Accessible surface: 513.845	Positive charged surface: 335.842	Negative charged surface: 178.004	Volume: 258.5
Hydrophobic surface: 286.47	Hydrophilic surface: 227.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03208515
PUBCHEM-ZINC05133598