MMsINC Database Search


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MMsINC code: MMs00016742

Type: Ionized
Formula: C₁₂H₂₁O₁₁-

SMILES:

O1C(OC2OC(CO)C(O)C(O)C2O)(CO)C([O-])C(O)C1CO

InChI:

InChI=1/C12H21O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-19H,1-3H2/q-1/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7855 kcal/mol

Physical Properties
Molecular Weight: 341.289 g/mol	logS: 1.29597	SlogP: -4.9574	Reactive groups: 0

Topological Properties
Globularity: 0.358032	Sterimol/B1: 2.51937	Sterimol/B2: 3.79499	Sterimol/B3: 5.02135
Sterimol/B4: 7.22998	Sterimol/L: 11.0972

Surface and Volume Properties
Accessible surface: 467.756	Positive charged surface: 307.907	Negative charged surface: 159.849	Volume: 274.375
Hydrophobic surface: 208.795	Hydrophilic surface: 258.961

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	Acid groups: 1	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00016741
ACROSORGANICS-ZINC04217475