MMsINC Database Search


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

MMsINC code: MMs03452312

Type: Ionized
Formula: C₂₁H₂₂NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,24H,2,5-6,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7805 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -4.51462	SlogP: 2.3316	Reactive groups: 1

Topological Properties
Globularity: 0.0735078	Sterimol/B1: 2.53769	Sterimol/B2: 3.87937	Sterimol/B3: 3.9119
Sterimol/B4: 6.87378	Sterimol/L: 17.7824

Surface and Volume Properties
Accessible surface: 594.694	Positive charged surface: 396.492	Negative charged surface: 192.909	Volume: 332.625
Hydrophobic surface: 524.456	Hydrophilic surface: 70.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs03452311
PUBCHEM-ZINC05934610