MMsINC Database Search


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

MMsINC code: MMs03089403

Type: Ionized
Formula: C₆H₁₁O₉P-2

SMILES:

P(OCC1OC(O)C(O)C(O)C1O)(=O)([O-])[O-]

InChI:

InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/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)=28.666 kcal/mol

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

Topological Properties
Globularity: 0.15667	Sterimol/B1: 2.54446	Sterimol/B2: 3.84244	Sterimol/B3: 4.46046
Sterimol/B4: 4.56509	Sterimol/L: 11.836

Surface and Volume Properties
Accessible surface: 398.015	Positive charged surface: 203.573	Negative charged surface: 194.442	Volume: 182.375
Hydrophobic surface: 98.3767	Hydrophilic surface: 299.6383

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:

MMs03089402
PUBCHEM-ZINC04095545