MMsINC Database Search


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

MMsINC code: MMs00494805

Type: Neutral
Formula: C₁₃H₂₁O₂P

SMILES:

P(=O)(CCc1ccccc1OC)(CC)CC

InChI:

InChI=1/C13H21O2P/c1-4-16(14,5-2)11-10-12-8-6-7-9-13(12)15-3/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2432 kcal/mol

Physical Properties
Molecular Weight: 240.283 g/mol	logS: -1.63643	SlogP: 2.57037	Reactive groups: 0

Topological Properties
Globularity: 0.0753742	Sterimol/B1: 2.81992	Sterimol/B2: 3.57228	Sterimol/B3: 3.7009
Sterimol/B4: 6.29197	Sterimol/L: 13.4366

Surface and Volume Properties
Accessible surface: 484.209	Positive charged surface: 324.63	Negative charged surface: 159.579	Volume: 253.375
Hydrophobic surface: 414.226	Hydrophilic surface: 69.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.