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MMsINC code: MMs01975140

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C19H21NO4/c1-12(2)15-9-8-14(10-13(15)3)24-11-18(21)20-17-7-5-4-6-16(17)19(22)23/h4-10,12H,11H2,1-3H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.347 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.37937	SlogP: 3.83412	Reactive groups: 0

Topological Properties
Globularity: 0.0292138	Sterimol/B1: 2.1603	Sterimol/B2: 2.76406	Sterimol/B3: 4.39284
Sterimol/B4: 7.47359	Sterimol/L: 18.1409

Surface and Volume Properties
Accessible surface: 603.069	Positive charged surface: 376.401	Negative charged surface: 226.668	Volume: 321.25
Hydrophobic surface: 432.33	Hydrophilic surface: 170.739

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

MMs01975141
IFLAB-ZINC00142344