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MMsINC code: MMs00626734

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1C(CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3853 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.36767	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0357629	Sterimol/B1: 1.969	Sterimol/B2: 2.46282	Sterimol/B3: 4.90544
Sterimol/B4: 8.96071	Sterimol/L: 15.9241

Surface and Volume Properties
Accessible surface: 605.298	Positive charged surface: 350.724	Negative charged surface: 254.574	Volume: 320.75
Hydrophobic surface: 452.838	Hydrophilic surface: 152.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00626733
CHEMBRIDGE-ZINC00470691