MMsINC Database Search


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

MMsINC code: MMs02817811

Type: Neutral
Formula: C₁₈H₂₂NO₆P

SMILES:

P(OCC)(OCC)(=O)c1c(nc(O)cc1C(OC)=O)-c1ccc(cc1)C

InChI:

InChI=1/C18H22NO6P/c1-5-24-26(22,25-6-2)17-14(18(21)23-4)11-15(20)19-16(17)13-9-7-12(3)8-10-13/h7-11H,5-6H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4478 kcal/mol

Physical Properties
Molecular Weight: 379.349 g/mol	logS: -4.03166	SlogP: 2.37042	Reactive groups: 0

Topological Properties
Globularity: 0.20768	Sterimol/B1: 2.02359	Sterimol/B2: 2.5281	Sterimol/B3: 7.23979
Sterimol/B4: 9.83293	Sterimol/L: 15.2036

Surface and Volume Properties
Accessible surface: 606.599	Positive charged surface: 418.414	Negative charged surface: 186.687	Volume: 346.5
Hydrophobic surface: 441.448	Hydrophilic surface: 165.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.