MMsINC Database Search


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

MMsINC code: MMs03260515

Type: Ionized
Formula: C₆H₁₂NO₈P-2

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)/p-2/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)=-8.31716 kcal/mol

Physical Properties
Molecular Weight: 257.135 g/mol	logS: 1.69503	SlogP: -5.8656	Reactive groups: 0

Topological Properties
Globularity: 0.236447	Sterimol/B1: 2.85367	Sterimol/B2: 2.99512	Sterimol/B3: 3.65399
Sterimol/B4: 5.26423	Sterimol/L: 11.005

Surface and Volume Properties
Accessible surface: 362.71	Positive charged surface: 188.42	Negative charged surface: 174.29	Volume: 181.125
Hydrophobic surface: 122.044	Hydrophilic surface: 240.666

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 3	Basic groups: 0
Chiral centers: 5

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

search links for this molecule:

Parent related molecule:

MMs03260514
PUBCHEM-ZINC05411553