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MMsINC code: MMs02269128

Type: Ionized
Formula: C₁₁H₁₃O₆P-2

SMILES:

P(OC(C(O)(C(=O)C)C)c1ccccc1)(=O)([O-])[O-]

InChI:

InChI=1/C11H15O6P/c1-8(12)11(2,13)10(17-18(14,15)16)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3,(H2,14,15,16)/p-2/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1738 kcal/mol

Physical Properties
Molecular Weight: 272.193 g/mol	logS: -1.5499	SlogP: -1.0617	Reactive groups: 0

Topological Properties
Globularity: 0.209819	Sterimol/B1: 3.58393	Sterimol/B2: 3.92733	Sterimol/B3: 4.15631
Sterimol/B4: 5.82095	Sterimol/L: 12.5023

Surface and Volume Properties
Accessible surface: 442.48	Positive charged surface: 201.406	Negative charged surface: 241.074	Volume: 230.625
Hydrophobic surface: 272.183	Hydrophilic surface: 170.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02269127
NCID-ZINC01621185