MMsINC Database Search


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

MMsINC code: MMs03260514

Type: Neutral
Formula: C₆H₁₄NO₈P

SMILES:

P(OCC1NC(O)C(O)C(O)C1O)(O)(O)=O

InChI:

InChI=1/C6H14NO8P/c8-3-2(1-15-16(12,13)14)7-6(11)5(10)4(3)9/h2-11H,1H2,(H2,12,13,14)/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)=-20.2562 kcal/mol

Physical Properties
Molecular Weight: 259.151 g/mol	logS: 1.83807	SlogP: -4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.116389	Sterimol/B1: 3.03492	Sterimol/B2: 3.40548	Sterimol/B3: 3.84573
Sterimol/B4: 4.68284	Sterimol/L: 12.7378

Surface and Volume Properties
Accessible surface: 428.826	Positive charged surface: 289.641	Negative charged surface: 139.186	Volume: 194
Hydrophobic surface: 102.451	Hydrophilic surface: 326.375

Pharmacophoric Properties
Hydrogen bond donors: 8	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

MMs03260515
PUBCHEM-ZINC05411553