MMsINC Database Search


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MMsINC code: MMs01822961

Type: Neutral
Formula: C₁₆H₂₇O₅P

SMILES:

P(OCC(C)C)(OCC(C)C)(=O)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C16H27O5P/c1-12(2)10-20-22(18,21-11-13(3)4)16(17)14-6-8-15(19-5)9-7-14/h6-9,12-13,16-17H,10-11H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2937 kcal/mol

Physical Properties
Molecular Weight: 330.361 g/mol	logS: -2.56935	SlogP: 3.2497	Reactive groups: 0

Topological Properties
Globularity: 0.114739	Sterimol/B1: 2.49585	Sterimol/B2: 2.53794	Sterimol/B3: 5.15671
Sterimol/B4: 8.47615	Sterimol/L: 16.9832

Surface and Volume Properties
Accessible surface: 605.557	Positive charged surface: 424.587	Negative charged surface: 180.969	Volume: 326.125
Hydrophobic surface: 458.798	Hydrophilic surface: 146.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.