MMsINC Database Search


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MMsINC code: MMs03090253

Type: Ionized
Formula: C₆H₁₁O₈P-2

SMILES:

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

InChI:

InChI=1/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.002 kcal/mol

Physical Properties
Molecular Weight: 242.12 g/mol	logS: 0.91502	SlogP: -4.4094	Reactive groups: 0

Topological Properties
Globularity: 0.103875	Sterimol/B1: 2.78693	Sterimol/B2: 3.38111	Sterimol/B3: 3.3976
Sterimol/B4: 4.85405	Sterimol/L: 12.0695

Surface and Volume Properties
Accessible surface: 398.924	Positive charged surface: 210.767	Negative charged surface: 188.157	Volume: 175.625
Hydrophobic surface: 126.678	Hydrophilic surface: 272.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1

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Parent related molecule:

MMs03090252
PUBCHEM-ZINC04097095