MMsINC Database Search


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MMsINC code: MMs01726801

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C6H11O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-9,11H,1-2H2/q-1/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4529 kcal/mol

Physical Properties
Molecular Weight: 179.148 g/mol	logS: 1.0032	SlogP: -2.7816	Reactive groups: 0

Topological Properties
Globularity: 0.267969	Sterimol/B1: 3.11392	Sterimol/B2: 3.17821	Sterimol/B3: 3.98843
Sterimol/B4: 4.52525	Sterimol/L: 9.48304

Surface and Volume Properties
Accessible surface: 328.189	Positive charged surface: 216.571	Negative charged surface: 111.617	Volume: 144.875
Hydrophobic surface: 154.269	Hydrophilic surface: 173.92

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs01726800
FDA-ZINC03830877