MMsINC Database Search


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

MMsINC code: MMs00790593

Type: Neutral
Formula: C₂₂H₃₂NO₄P

SMILES:

P(OCCCC)(OCCCC)(=O)C(Nc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H32NO4P/c1-4-6-17-26-28(24,27-18-7-5-2)22(23-20-11-9-8-10-12-20)19-13-15-21(25-3)16-14-19/h8-16,22-23H,4-7,17-18H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.269 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -4.98959	SlogP: 5.6577	Reactive groups: 0

Topological Properties
Globularity: 0.162891	Sterimol/B1: 2.70519	Sterimol/B2: 6.40056	Sterimol/B3: 7.59468
Sterimol/B4: 9.0403	Sterimol/L: 18.1855

Surface and Volume Properties
Accessible surface: 748.607	Positive charged surface: 528.978	Negative charged surface: 219.628	Volume: 411.5
Hydrophobic surface: 664.194	Hydrophilic surface: 84.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.