MMsINC Database Search


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

MMsINC code: MMs03228909

Type: Neutral
Formula: C₁₃H₂₂NO₃P

SMILES:

P(OCCCC)(OCCCC)(=O)c1ncccc1

InChI:

InChI=1/C13H22NO3P/c1-3-5-11-16-18(15,17-12-6-4-2)13-9-7-8-10-14-13/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.008 kcal/mol

Physical Properties
Molecular Weight: 271.297 g/mol	logS: -2.57676	SlogP: 2.4632	Reactive groups: 0

Topological Properties
Globularity: 0.102285	Sterimol/B1: 2.30909	Sterimol/B2: 2.94001	Sterimol/B3: 4.78398
Sterimol/B4: 11.5085	Sterimol/L: 13.8083

Surface and Volume Properties
Accessible surface: 565.765	Positive charged surface: 403.068	Negative charged surface: 162.698	Volume: 272.375
Hydrophobic surface: 471.841	Hydrophilic surface: 93.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.