MMsINC Database Search


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

MMsINC code: MMs02381180

Type: Neutral
Formula: C₆H₁₃O₉P

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)/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)=-12.5227 kcal/mol

Physical Properties
Molecular Weight: 260.135 g/mol	logS: 1.46237	SlogP: -4.1746	Reactive groups: 0

Topological Properties
Globularity: 0.128012	Sterimol/B1: 3.28103	Sterimol/B2: 3.38156	Sterimol/B3: 3.41372
Sterimol/B4: 4.73928	Sterimol/L: 12.7258

Surface and Volume Properties
Accessible surface: 426.87	Positive charged surface: 284.582	Negative charged surface: 142.288	Volume: 192.875
Hydrophobic surface: 102.799	Hydrophilic surface: 324.071

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02381181
NCID-ZINC03869398