MMsINC Database Search


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

MMsINC code: MMs01989577

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O5/c23-18(14-27-15-6-2-1-3-7-15)21-10-12-22(13-11-21)19(24)16-8-4-5-9-17(16)20(25)26/h1-9H,10-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.487 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.45456	SlogP: 1.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0676921	Sterimol/B1: 3.47974	Sterimol/B2: 4.19253	Sterimol/B3: 4.22839
Sterimol/B4: 7.05239	Sterimol/L: 17.5184

Surface and Volume Properties
Accessible surface: 620.786	Positive charged surface: 388.935	Negative charged surface: 231.851	Volume: 340.25
Hydrophobic surface: 474.891	Hydrophilic surface: 145.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01989578
IFLAB-ZINC02456320