MMsINC Database Search


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

MMsINC code: MMs02391756

Type: Ionized
Formula: C₆H₁₁O₉P-2

SMILES:

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

InChI:

InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7813 kcal/mol

Physical Properties
Molecular Weight: 258.119 g/mol	logS: 1.1441	SlogP: -5.437	Reactive groups: 0

Topological Properties
Globularity: 0.214998	Sterimol/B1: 2.35207	Sterimol/B2: 2.4568	Sterimol/B3: 4.74174
Sterimol/B4: 5.39524	Sterimol/L: 11.2044

Surface and Volume Properties
Accessible surface: 374.425	Positive charged surface: 193.32	Negative charged surface: 181.105	Volume: 179
Hydrophobic surface: 131.966	Hydrophilic surface: 242.459

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

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:

MMs02391755
NCID-ZINC04578917