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MMsINC code: MMs00626319

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1ccccc1C(CC)C

InChI:

InChI=1/C19H21NO4/c1-3-13(2)16-9-4-5-10-17(16)24-12-18(21)20-15-8-6-7-14(11-15)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5421 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.10722	SlogP: 3.9158	Reactive groups: 0

Topological Properties
Globularity: 0.0445903	Sterimol/B1: 2.14446	Sterimol/B2: 2.78739	Sterimol/B3: 4.32865
Sterimol/B4: 8.95965	Sterimol/L: 16.0043

Surface and Volume Properties
Accessible surface: 606.515	Positive charged surface: 373.824	Negative charged surface: 232.69	Volume: 320.375
Hydrophobic surface: 422.309	Hydrophilic surface: 184.206

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

MMs00626320
CHEMBRIDGE-ZINC00469708