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MMsINC code: MMs00919266

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1cc(OC)ccc1N(C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)C

InChI:

InChI=1/C20H20N2O5/c1-22(16-9-8-12(26-2)10-17(16)27-3)18(23)11-14-13-6-4-5-7-15(13)21-19(14)20(24)25/h4-10,21H,11H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5926 kcal/mol

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.08378	SlogP: 1.75407	Reactive groups: 0

Topological Properties
Globularity: 0.109932	Sterimol/B1: 2.27321	Sterimol/B2: 3.75535	Sterimol/B3: 6.17786
Sterimol/B4: 6.272	Sterimol/L: 17.1986

Surface and Volume Properties
Accessible surface: 588.817	Positive charged surface: 392.009	Negative charged surface: 193.114	Volume: 345.375
Hydrophobic surface: 472.541	Hydrophilic surface: 116.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00919265
CHEMDIV-ZINC03906737