MMsINC Database Search


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

MMsINC code: MMs03221132

Type: Ionized
Formula: C₆H₁₁O₉P-2

SMILES:

P(OC1OC(CO)C(O)C(O)C1O)(=O)([O-])[O-]

InChI:

InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.83894 kcal/mol

Physical Properties
Molecular Weight: 258.119 g/mol	logS: 1.31933	SlogP: -5.4386	Reactive groups: 0

Topological Properties
Globularity: 0.135446	Sterimol/B1: 3.05695	Sterimol/B2: 3.07768	Sterimol/B3: 3.36819
Sterimol/B4: 5.52765	Sterimol/L: 11.2204

Surface and Volume Properties
Accessible surface: 388.669	Positive charged surface: 194.476	Negative charged surface: 194.194	Volume: 179.375
Hydrophobic surface: 119.442	Hydrophilic surface: 269.227

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 3	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: 0

search links for this molecule:

Parent related molecule:

MMs03221131
PUBCHEM-ZINC05178950