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MMsINC code: MMs01989578

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1212 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -3.71501	SlogP: 0.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0678768	Sterimol/B1: 2.98261	Sterimol/B2: 4.01743	Sterimol/B3: 5.16492
Sterimol/B4: 7.28133	Sterimol/L: 17.4838

Surface and Volume Properties
Accessible surface: 612.559	Positive charged surface: 354.904	Negative charged surface: 257.655	Volume: 342.25
Hydrophobic surface: 471.687	Hydrophilic surface: 140.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01989577
IFLAB-ZINC02456320