MMsINC Database Search


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MMsINC code: MMs00009076

Type: Ionized
Formula: C₆H₁₁O₆-

SMILES:

O1CC(O)C(O)C([O-])C1(O)CO

InChI:

InChI=1/C6H11O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/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)=41.0365 kcal/mol

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

Topological Properties
Globularity: 0.357795	Sterimol/B1: 2.39789	Sterimol/B2: 3.54882	Sterimol/B3: 3.71258
Sterimol/B4: 5.1777	Sterimol/L: 9.27367

Surface and Volume Properties
Accessible surface: 315.468	Positive charged surface: 209.52	Negative charged surface: 105.948	Volume: 141.625
Hydrophobic surface: 153.116	Hydrophilic surface: 162.352

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:

MMs00009075
ACROSORGANICS-ZINC01532739