MMsINC Database Search


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MMsINC code: MMs03089764

Type: Ionized
Formula: C₆H₁₂O₉P-

SMILES:

P(OC1(CO)C(O)C(O)COC1O)(O)(=O)[O-]

InChI:

InChI=1/C6H13O9P/c7-2-6(15-16(11,12)13)4(9)3(8)1-14-5(6)10/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-1/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-47.1341 kcal/mol

Physical Properties
Molecular Weight: 259.127 g/mol	logS: 1.39085	SlogP: -4.805	Reactive groups: 0

Topological Properties
Globularity: 0.461564	Sterimol/B1: 2.92048	Sterimol/B2: 3.17312	Sterimol/B3: 4.81248
Sterimol/B4: 5.30711	Sterimol/L: 9.58371

Surface and Volume Properties
Accessible surface: 357.122	Positive charged surface: 197.052	Negative charged surface: 160.07	Volume: 179.75
Hydrophobic surface: 137.505	Hydrophilic surface: 219.617

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 2	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:

MMs03089763
PUBCHEM-ZINC04096160