MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02271902

Type: Neutral
Formula: C₁₆H₂₃O₆P

SMILES:

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

InChI:

InChI=1/C16H23O6P/c1-5-20-16(17)15(23(18,21-6-2)22-7-3)12-13-8-10-14(19-4)11-9-13/h8-12H,5-7H2,1-4H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.085 kcal/mol

Physical Properties
Molecular Weight: 342.328 g/mol	logS: -3.39083	SlogP: 2.7951	Reactive groups: 0

Topological Properties
Globularity: 0.199741	Sterimol/B1: 3.08603	Sterimol/B2: 3.95898	Sterimol/B3: 5.38323
Sterimol/B4: 8.07912	Sterimol/L: 16.4174

Surface and Volume Properties
Accessible surface: 601.734	Positive charged surface: 432.583	Negative charged surface: 169.151	Volume: 322
Hydrophobic surface: 470.511	Hydrophilic surface: 131.223

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

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:

Ions/Tautomers related molecules: no related molecules available.