MMsINC Database Search


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

MMsINC code: MMs03242678

Type: Neutral
Formula: C₂₃H₂₂NO₄+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccccc1)C(OCC)=O)-c1ccccc1)CC

InChI:

InChI=1/C23H22NO4/c1-3-27-22(25)20-15-18(17-11-7-5-8-12-17)16-21(23(26)28-4-2)24(20)19-13-9-6-10-14-19/h5-16H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.343 kcal/mol

Physical Properties
Molecular Weight: 376.432 g/mol	logS: -5.97032	SlogP: 3.9837	Reactive groups: 0

Topological Properties
Globularity: 0.0372956	Sterimol/B1: 2.44541	Sterimol/B2: 3.25747	Sterimol/B3: 3.53343
Sterimol/B4: 9.33918	Sterimol/L: 16.2803

Surface and Volume Properties
Accessible surface: 598.153	Positive charged surface: 364.902	Negative charged surface: 221.859	Volume: 366.375
Hydrophobic surface: 489.103	Hydrophilic surface: 109.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.