MMsINC Database Search


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MMsINC code: MMs03854335

Type: Neutral
Formula: C₆H₁₃O₈P

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)/t3-,4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.6679 kcal/mol

Physical Properties
Molecular Weight: 244.136 g/mol	logS: 1.05806	SlogP: -3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.101821	Sterimol/B1: 2.94803	Sterimol/B2: 3.27593	Sterimol/B3: 4.09155
Sterimol/B4: 4.36344	Sterimol/L: 12.8177

Surface and Volume Properties
Accessible surface: 422.242	Positive charged surface: 274.722	Negative charged surface: 147.521	Volume: 185
Hydrophobic surface: 123.93	Hydrophilic surface: 298.312

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03854336
PUBCHEM-ZINC06761046