MMsINC Database Search


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MMsINC code: MMs03260519

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)=21.1082 kcal/mol

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

Topological Properties
Globularity: 0.198878	Sterimol/B1: 2.66956	Sterimol/B2: 3.57798	Sterimol/B3: 4.32902
Sterimol/B4: 4.39814	Sterimol/L: 12.0832

Surface and Volume Properties
Accessible surface: 392.281	Positive charged surface: 196.374	Negative charged surface: 195.907	Volume: 187.875
Hydrophobic surface: 95.968	Hydrophilic surface: 296.313

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:

MMs03260518
PUBCHEM-ZINC05411563