MMsINC Database Search


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MMsINC code: MMs03213523

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1CC(O)C(O)C1C(O)CO

InChI:

InChI=1/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,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)=64.9561 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.92814	SlogP: -2.5398	Reactive groups: 0

Topological Properties
Globularity: 0.116197	Sterimol/B1: 2.42849	Sterimol/B2: 2.56627	Sterimol/B3: 3.43221
Sterimol/B4: 4.97277	Sterimol/L: 11.2044

Surface and Volume Properties
Accessible surface: 338.092	Positive charged surface: 265.024	Negative charged surface: 73.0675	Volume: 144.125
Hydrophobic surface: 150.819	Hydrophilic surface: 187.273

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.