MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02246307

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

OC1C(O)C(O)CC(O)C1O

InChI:

InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1093 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 1.07155	SlogP: -2.8054	Reactive groups: 0

Topological Properties
Globularity: 0.256095	Sterimol/B1: 2.51668	Sterimol/B2: 3.02558	Sterimol/B3: 3.21962
Sterimol/B4: 6.10179	Sterimol/L: 8.98686

Surface and Volume Properties
Accessible surface: 322.836	Positive charged surface: 239.718	Negative charged surface: 83.1176	Volume: 141.625
Hydrophobic surface: 105.021	Hydrophilic surface: 217.815

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.