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MMsINC code: MMs00915661

Type: Ionized
Formula: C₂₀H₂₃N₂O₅-

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2)CC

InChI:

InChI=1/C20H24N2O5/c1-3-27-20(26)13-8-10-22(11-9-13)17(23)12-15-14-6-4-5-7-16(14)21(2)18(15)19(24)25/h4-7,13H,3,8-12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.331 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -3.09741	SlogP: 1.24517	Reactive groups: 0

Topological Properties
Globularity: 0.0572854	Sterimol/B1: 2.13685	Sterimol/B2: 4.67022	Sterimol/B3: 5.28954
Sterimol/B4: 5.98718	Sterimol/L: 18.9353

Surface and Volume Properties
Accessible surface: 636.2	Positive charged surface: 425.363	Negative charged surface: 207.389	Volume: 355
Hydrophobic surface: 483.974	Hydrophilic surface: 152.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00915660
CHEMDIV-ZINC03660281