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MMsINC code: MMs00677385

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H21NO4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)20-16-6-4-5-15(11-16)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2033 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.42067	SlogP: 3.9158	Reactive groups: 0

Topological Properties
Globularity: 0.0228162	Sterimol/B1: 2.56523	Sterimol/B2: 3.91387	Sterimol/B3: 4.17651
Sterimol/B4: 5.17682	Sterimol/L: 19.6364

Surface and Volume Properties
Accessible surface: 615.063	Positive charged surface: 380.916	Negative charged surface: 234.147	Volume: 320.625
Hydrophobic surface: 424.788	Hydrophilic surface: 190.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00677386
CHEMBRIDGE-ZINC01164987