MMsINC Database Search


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MMsINC code: MMs03089773

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2804 kcal/mol

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

Topological Properties
Globularity: 0.107369	Sterimol/B1: 2.8038	Sterimol/B2: 3.2568	Sterimol/B3: 3.99887
Sterimol/B4: 4.8838	Sterimol/L: 12.1038

Surface and Volume Properties
Accessible surface: 407.221	Positive charged surface: 210.429	Negative charged surface: 196.792	Volume: 182.125
Hydrophobic surface: 104.102	Hydrophilic surface: 303.119

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:

MMs03089772
PUBCHEM-ZINC04096187