MMsINC Database Search


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

MMsINC code: MMs03686215

Type: Neutral
Formula: C₆H₁₀O₇

SMILES:

O1C(O)(CO)C(O)C(O)C1C(O)=O

InChI:

InChI=1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3-,4+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2625 kcal/mol

Physical Properties
Molecular Weight: 194.139 g/mol	logS: 0.87634	SlogP: -3.1275	Reactive groups: 0

Topological Properties
Globularity: 0.184387	Sterimol/B1: 2.51691	Sterimol/B2: 3.50323	Sterimol/B3: 4.01501
Sterimol/B4: 4.90851	Sterimol/L: 10.6183

Surface and Volume Properties
Accessible surface: 353.941	Positive charged surface: 237.58	Negative charged surface: 116.361	Volume: 149
Hydrophobic surface: 87.8655	Hydrophilic surface: 266.0755

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03686216
PUBCHEM-ZINC06360519