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MMsINC code: MMs01746046

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC)c1ccc(NC(=O)CC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C19H21NO4/c1-2-24-17-10-8-16(9-11-17)20-18(21)13-15(19(22)23)12-14-6-4-3-5-7-14/h3-11,15H,2,12-13H2,1H3,(H,20,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1213 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.68862	SlogP: 2.02267	Reactive groups: 0

Topological Properties
Globularity: 0.0462097	Sterimol/B1: 3.51813	Sterimol/B2: 3.77881	Sterimol/B3: 3.8893
Sterimol/B4: 6.35786	Sterimol/L: 18.6877

Surface and Volume Properties
Accessible surface: 601.785	Positive charged surface: 356.567	Negative charged surface: 245.218	Volume: 321.875
Hydrophobic surface: 476.688	Hydrophilic surface: 125.097

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:

MMs01746045
IBS-ZINC00524478