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MMsINC code: MMs00919267

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1N(C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)C)C

InChI:

InChI=1/C20H20N2O4/c1-12-8-9-17(26-3)16(10-12)22(2)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8301 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.24687	SlogP: 3.38859	Reactive groups: 0

Topological Properties
Globularity: 0.129752	Sterimol/B1: 2.11751	Sterimol/B2: 2.61672	Sterimol/B3: 5.29642
Sterimol/B4: 9.48471	Sterimol/L: 14.4535

Surface and Volume Properties
Accessible surface: 610.604	Positive charged surface: 405.82	Negative charged surface: 201.325	Volume: 336.25
Hydrophobic surface: 485.058	Hydrophilic surface: 125.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00919268
CHEMDIV-ZINC03906740