MMsINC Database Search


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MMsINC code: MMs03090027

Type: Neutral
Formula: C₆H₁₃O₉P

SMILES:

P(OCC1OC(O)(CO)C(O)C1O)(O)(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.70265 kcal/mol

Physical Properties
Molecular Weight: 260.135 g/mol	logS: 1.28714	SlogP: -4.173	Reactive groups: 0

Topological Properties
Globularity: 0.118301	Sterimol/B1: 3.14557	Sterimol/B2: 3.41697	Sterimol/B3: 3.89349
Sterimol/B4: 5.80447	Sterimol/L: 12.1096

Surface and Volume Properties
Accessible surface: 441.746	Positive charged surface: 284.983	Negative charged surface: 156.763	Volume: 191.25
Hydrophobic surface: 109.561	Hydrophilic surface: 332.185

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03090028
PUBCHEM-ZINC04096690