MMsINC Database Search


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

MMsINC code: MMs02391753

Type: Neutral
Formula: C₆H₁₃O₉P

SMILES:

P(OCC1(OCC(O)C(O)C1O)O)(O)(O)=O

InChI:

InChI=1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(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)=-13.0782 kcal/mol

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

Topological Properties
Globularity: 0.116803	Sterimol/B1: 2.33562	Sterimol/B2: 3.21059	Sterimol/B3: 3.75322
Sterimol/B4: 5.2725	Sterimol/L: 12.7463

Surface and Volume Properties
Accessible surface: 425.116	Positive charged surface: 279.446	Negative charged surface: 145.67	Volume: 190
Hydrophobic surface: 112.07	Hydrophilic surface: 313.046

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

MMs02391754
NCID-ZINC04578916