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MMsINC code: MMs00919280

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H20N2O5/c1-26-13-7-8-17(27-2)12(9-13)11-21-18(23)10-15-14-5-3-4-6-16(14)22-19(15)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0673 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.13381	SlogP: 1.67387	Reactive groups: 0

Topological Properties
Globularity: 0.0392187	Sterimol/B1: 2.75308	Sterimol/B2: 2.77699	Sterimol/B3: 4.39469
Sterimol/B4: 8.56027	Sterimol/L: 17.517

Surface and Volume Properties
Accessible surface: 607.586	Positive charged surface: 391.898	Negative charged surface: 210.933	Volume: 340.5
Hydrophobic surface: 469.706	Hydrophilic surface: 137.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00919279
CHEMDIV-ZINC03906774