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MMsINC code: MMs00429406

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O4/c1-28-19-11-7-17(8-12-19)23-21(25)15-24-18(10-14-22(26)27)9-13-20(24)16-5-3-2-4-6-16/h2-9,11-13H,10,14-15H2,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2076 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.22981	SlogP: 4.08597	Reactive groups: 0

Topological Properties
Globularity: 0.0877699	Sterimol/B1: 3.05573	Sterimol/B2: 4.37835	Sterimol/B3: 5.72889
Sterimol/B4: 8.61206	Sterimol/L: 16.1597

Surface and Volume Properties
Accessible surface: 646.818	Positive charged surface: 405.671	Negative charged surface: 241.147	Volume: 365.625
Hydrophobic surface: 505.42	Hydrophilic surface: 141.398

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

MMs00429407
ASINEX-ZINC05000380