MMsINC Database Search


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MMsINC code: MMs02491318

Type: Ionized
Formula: C₈H₁₅O₇-

SMILES:

O1C(OC)(CO)C([O-])C(O)C(O)C1CO

InChI:

InChI=1/C8H15O7/c1-14-8(3-10)7(13)6(12)5(11)4(2-9)15-8/h4-7,9-12H,2-3H2,1H3/q-1/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9427 kcal/mol

Physical Properties
Molecular Weight: 223.201 g/mol	logS: 0.86056	SlogP: -2.7666	Reactive groups: 0

Topological Properties
Globularity: 0.509701	Sterimol/B1: 2.00971	Sterimol/B2: 4.37753	Sterimol/B3: 5.22602
Sterimol/B4: 5.62017	Sterimol/L: 9.50456

Surface and Volume Properties
Accessible surface: 380.426	Positive charged surface: 270.209	Negative charged surface: 110.217	Volume: 188.375
Hydrophobic surface: 201.995	Hydrophilic surface: 178.431

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 1	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:

MMs02491317
NCID-ZINC05732072