MMsINC Database Search


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

MMsINC code: MMs02479047

Type: Neutral
Formula: C₈H₁₆O₇

SMILES:

O1COC(CO)C(O)C1C(O)C(O)CO

InChI:

InChI=1/C8H16O7/c9-1-4(11)6(12)8-7(13)5(2-10)14-3-15-8/h4-13H,1-3H2/t4-,5+,6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6995 kcal/mol

Physical Properties
Molecular Weight: 224.209 g/mol	logS: 1.28254	SlogP: -3.2048	Reactive groups: 0

Topological Properties
Globularity: 0.153534	Sterimol/B1: 2.57192	Sterimol/B2: 3.0362	Sterimol/B3: 4.89902
Sterimol/B4: 5.08137	Sterimol/L: 12.9822

Surface and Volume Properties
Accessible surface: 408.467	Positive charged surface: 322.036	Negative charged surface: 86.4312	Volume: 191.375
Hydrophobic surface: 160.79	Hydrophilic surface: 247.677

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.