MMsINC Database Search


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

MMsINC code: MMs03502654

Type: Neutral
Formula: C₁₀H₂₀O₇

SMILES:

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

InChI:

InChI=1/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3/t4-,5-,6+,7+,8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0553 kcal/mol

Physical Properties
Molecular Weight: 252.263 g/mol	logS: 0.45289	SlogP: -2.4278	Reactive groups: 0

Topological Properties
Globularity: 0.098841	Sterimol/B1: 2.52568	Sterimol/B2: 3.93055	Sterimol/B3: 3.9784
Sterimol/B4: 6.33831	Sterimol/L: 12.349

Surface and Volume Properties
Accessible surface: 456.367	Positive charged surface: 339.134	Negative charged surface: 117.233	Volume: 226.75
Hydrophobic surface: 212.947	Hydrophilic surface: 243.42

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.