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MMsINC code: MMs00877443

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1N(C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8413 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.10016	SlogP: 3.47027	Reactive groups: 0

Topological Properties
Globularity: 0.124727	Sterimol/B1: 3.24338	Sterimol/B2: 3.4771	Sterimol/B3: 4.53519
Sterimol/B4: 8.79078	Sterimol/L: 14.7865

Surface and Volume Properties
Accessible surface: 599.919	Positive charged surface: 382.95	Negative charged surface: 214.367	Volume: 336.25
Hydrophobic surface: 462.34	Hydrophilic surface: 137.579

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

MMs00877444
CHEMDIV-ZINC02461792