MMsINC Database Search


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MMsINC code: MMs00012778

Type: Neutral
Formula: C₆H₁₄O₆

SMILES:

OC(C(O)C(O)CO)C(O)CO

InChI:

InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8705 kcal/mol

Physical Properties
Molecular Weight: 182.172 g/mol	logS: 1.6247	SlogP: -3.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0978656	Sterimol/B1: 3.13049	Sterimol/B2: 3.15278	Sterimol/B3: 3.21251
Sterimol/B4: 3.64094	Sterimol/L: 12.8235

Surface and Volume Properties
Accessible surface: 359.637	Positive charged surface: 263.939	Negative charged surface: 95.698	Volume: 159.25
Hydrophobic surface: 130.065	Hydrophilic surface: 229.572

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.