MMsINC Database Search


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

MMsINC code: MMs03242877

Type: Neutral
Formula: C₁₃H₂₀NO₄P

SMILES:

P(OCC)(OCC)(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C13H20NO4P/c1-3-17-19(16,18-4-2)11-14-13(15)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1241 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -1.97324	SlogP: 1.49867	Reactive groups: 0

Topological Properties
Globularity: 0.102118	Sterimol/B1: 2.39061	Sterimol/B2: 4.27201	Sterimol/B3: 4.30008
Sterimol/B4: 7.98829	Sterimol/L: 15.4391

Surface and Volume Properties
Accessible surface: 567.451	Positive charged surface: 386.536	Negative charged surface: 180.915	Volume: 273.375
Hydrophobic surface: 447.762	Hydrophilic surface: 119.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.