MMsINC Database Search


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

MMsINC code: MMs03686246

Type: Neutral
Formula: C₉H₁₈O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(CO)CO

InChI:

InChI=1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6+,7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.254 kcal/mol

Physical Properties
Molecular Weight: 254.235 g/mol	logS: 1.30985	SlogP: -3.8439	Reactive groups: 0

Topological Properties
Globularity: 0.22551	Sterimol/B1: 3.00105	Sterimol/B2: 3.20149	Sterimol/B3: 4.1782
Sterimol/B4: 6.83281	Sterimol/L: 11.2462

Surface and Volume Properties
Accessible surface: 439.832	Positive charged surface: 367.628	Negative charged surface: 72.2038	Volume: 217.25
Hydrophobic surface: 188.503	Hydrophilic surface: 251.329

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.