MMsINC Database Search


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

MMsINC code: MMs03404861

Type: Neutral
Formula: C₆H₁₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)(O)C1O

InChI:

InChI=1/C6H12O7/c7-1-2-3(8)4(9)6(11,12)5(10)13-2/h2-5,7-12H,1H2/t2-,3-,4+,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0873 kcal/mol

Physical Properties
Molecular Weight: 196.155 g/mol	logS: 1.39653	SlogP: -3.9014	Reactive groups: 0

Topological Properties
Globularity: 0.151835	Sterimol/B1: 3.05222	Sterimol/B2: 3.21705	Sterimol/B3: 4.28499
Sterimol/B4: 4.46895	Sterimol/L: 10.2857

Surface and Volume Properties
Accessible surface: 355.407	Positive charged surface: 252.185	Negative charged surface: 103.221	Volume: 154.625
Hydrophobic surface: 90.6124	Hydrophilic surface: 264.7946

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03404862
PUBCHEM-ZINC05829936