MMsINC Database Search


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

MMsINC code: MMs00049915

Type: Neutral
Formula: C₁₂H₁₇O₅P

SMILES:

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

InChI:

InChI=1/C12H17O5P/c1-4-16-18(14,17-5-2)12(13)10-6-8-11(15-3)9-7-10/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2284 kcal/mol

Physical Properties
Molecular Weight: 272.237 g/mol	logS: -2.47139	SlogP: 2.0313	Reactive groups: 0

Topological Properties
Globularity: 0.0555887	Sterimol/B1: 2.35237	Sterimol/B2: 2.51576	Sterimol/B3: 4.58089
Sterimol/B4: 7.79185	Sterimol/L: 15.8256

Surface and Volume Properties
Accessible surface: 514.514	Positive charged surface: 339.769	Negative charged surface: 174.746	Volume: 253
Hydrophobic surface: 382.963	Hydrophilic surface: 131.551

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.