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MMsINC code: MMs00927605

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

InChI=1/C20H20N2O4/c1-3-22-16-10-6-4-8-13(16)14(19(22)20(24)25)12-18(23)21-15-9-5-7-11-17(15)26-2/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8595 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.10016	SlogP: 3.81557	Reactive groups: 0

Topological Properties
Globularity: 0.100294	Sterimol/B1: 3.40576	Sterimol/B2: 4.24793	Sterimol/B3: 5.06333
Sterimol/B4: 7.28695	Sterimol/L: 16.2734

Surface and Volume Properties
Accessible surface: 609.905	Positive charged surface: 404.604	Negative charged surface: 202.031	Volume: 336
Hydrophobic surface: 478.67	Hydrophilic surface: 131.235

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

MMs00927606
CHEMDIV-ZINC04116131