MMsINC Database Search


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

MMsINC code: MMs01648454

Type: Ionized
Formula: C₂₂H₃₂NO₄+

SMILES:

O(C)c1cc(ccc1OC)COCC(O)C[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C22H31NO4/c1-17(2)23(13-18-8-6-5-7-9-18)14-20(24)16-27-15-19-10-11-21(25-3)22(12-19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2413 kcal/mol

Physical Properties
Molecular Weight: 374.501 g/mol	logS: -3.69512	SlogP: 2.6076	Reactive groups: 0

Topological Properties
Globularity: 0.0674999	Sterimol/B1: 2.0936	Sterimol/B2: 2.67866	Sterimol/B3: 5.92829
Sterimol/B4: 8.26886	Sterimol/L: 18.9885

Surface and Volume Properties
Accessible surface: 709.866	Positive charged surface: 536.964	Negative charged surface: 172.902	Volume: 398
Hydrophobic surface: 629.456	Hydrophilic surface: 80.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs01648453
ENAMINE-ZINC05950765