MMsINC Database Search


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MMsINC code: MMs01824025

Type: Neutral
Formula: C₁₃H₂₁O₄P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(O)c1ccccc1

InChI:

InChI=1/C13H21O4P/c1-10(2)16-18(15,17-11(3)4)13(14)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6597 kcal/mol

Physical Properties
Molecular Weight: 272.281 g/mol	logS: -2.36631	SlogP: 2.7459	Reactive groups: 0

Topological Properties
Globularity: 0.134607	Sterimol/B1: 2.22886	Sterimol/B2: 3.0497	Sterimol/B3: 4.02379
Sterimol/B4: 7.31303	Sterimol/L: 13.5788

Surface and Volume Properties
Accessible surface: 504.366	Positive charged surface: 316.408	Negative charged surface: 187.958	Volume: 266.625
Hydrophobic surface: 369.586	Hydrophilic surface: 134.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.