MMsINC Database Search


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

MMsINC code: MMs03090278

Type: Ionized
Formula: C₅H₉O₈P-2

SMILES:

P(OCC1(OCC(O)C1O)O)(=O)([O-])[O-]

InChI:

InChI=1/C5H11O8P/c6-3-1-12-5(8,4(3)7)2-13-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/p-2/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1084 kcal/mol

Physical Properties
Molecular Weight: 228.093 g/mol	logS: 0.94156	SlogP: -4.7979	Reactive groups: 0

Topological Properties
Globularity: 0.151361	Sterimol/B1: 2.19042	Sterimol/B2: 3.10477	Sterimol/B3: 3.49122
Sterimol/B4: 5.3335	Sterimol/L: 11.4713

Surface and Volume Properties
Accessible surface: 360.632	Positive charged surface: 179.394	Negative charged surface: 181.238	Volume: 156.125
Hydrophobic surface: 111.957	Hydrophilic surface: 248.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs03090277
PUBCHEM-ZINC04097125