MMsINC Database Search


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

MMsINC code: MMs02284802

Type: Neutral
Formula: C₁₈H₂₂NO₅P

SMILES:

P(OCC)(=O)(\C(=C\c1c2c(n(c1)C(=O)C)cccc2)\C(OCC)=O)C

InChI:

InChI=1/C18H22NO5P/c1-5-23-18(21)17(25(4,22)24-6-2)11-14-12-19(13(3)20)16-10-8-7-9-15(14)16/h7-12H,5-6H2,1-4H3/b17-11-/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8508 kcal/mol

Physical Properties
Molecular Weight: 363.35 g/mol	logS: -3.33726	SlogP: 3.0796	Reactive groups: 0

Topological Properties
Globularity: 0.129025	Sterimol/B1: 3.37273	Sterimol/B2: 3.80321	Sterimol/B3: 4.50099
Sterimol/B4: 6.32155	Sterimol/L: 15.814

Surface and Volume Properties
Accessible surface: 594.689	Positive charged surface: 361.701	Negative charged surface: 229.984	Volume: 340
Hydrophobic surface: 450.283	Hydrophilic surface: 144.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.