MMsINC Database Search


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

MMsINC code: MMs03079028

Type: Ionized
Formula: C₄H₆O₈P-3

SMILES:

P(OCC(O)C(O)C(=O)[O-])(=O)([O-])[O-]

InChI:

InChI=1/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8218 kcal/mol

Physical Properties
Molecular Weight: 213.058 g/mol	logS: 0.83017	SlogP: -5.7668	Reactive groups: 0

Topological Properties
Globularity: 0.127872	Sterimol/B1: 2.9145	Sterimol/B2: 3.31449	Sterimol/B3: 3.34737
Sterimol/B4: 3.76961	Sterimol/L: 11.8396

Surface and Volume Properties
Accessible surface: 351.322	Positive charged surface: 127.358	Negative charged surface: 223.964	Volume: 143.75
Hydrophobic surface: 60.4537	Hydrophilic surface: 290.8683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 5	Basic groups: 0
Chiral centers: 2

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

search links for this molecule:

Parent related molecule:

MMs03079027
PUBCHEM-ZINC03869895