MMsINC Database Search


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MMsINC code: MMs03078410

Type: Ionized
Formula: C₄H₄O₈P-3

SMILES:

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

InChI:

InChI=1/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6688 kcal/mol

Physical Properties
Molecular Weight: 211.042 g/mol	logS: 0.29628	SlogP: -5.5586	Reactive groups: 0

Topological Properties
Globularity: 0.12729	Sterimol/B1: 2.56406	Sterimol/B2: 2.71659	Sterimol/B3: 3.38894
Sterimol/B4: 4.10269	Sterimol/L: 11.4451

Surface and Volume Properties
Accessible surface: 328.906	Positive charged surface: 93.6064	Negative charged surface: 235.299	Volume: 134.75
Hydrophobic surface: 47.7683	Hydrophilic surface: 281.1377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 5	Basic groups: 0
Chiral centers: 1

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:

MMs03078409
PUBCHEM-ZINC03869289