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MMsINC code: MMs02269126

Type: Ionized
Formula: C₁₁H₁₄O₆P-

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-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.9564 kcal/mol

Physical Properties
Molecular Weight: 273.201 g/mol	logS: -1.47838	SlogP: -0.4297	Reactive groups: 0

Topological Properties
Globularity: 0.230603	Sterimol/B1: 2.21577	Sterimol/B2: 3.44019	Sterimol/B3: 4.03429
Sterimol/B4: 7.24686	Sterimol/L: 12.6705

Surface and Volume Properties
Accessible surface: 445.046	Positive charged surface: 215.341	Negative charged surface: 229.705	Volume: 233.625
Hydrophobic surface: 276.141	Hydrophilic surface: 168.905

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02269125
NCID-ZINC01621184