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MMsINC code: MMs02823638

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(Cc1ccccc1)CC(NC(=O)CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H21NO4/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5243 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.64123	SlogP: 1.33707	Reactive groups: 0

Topological Properties
Globularity: 0.0857891	Sterimol/B1: 3.12982	Sterimol/B2: 3.83103	Sterimol/B3: 4.30435
Sterimol/B4: 7.89886	Sterimol/L: 16.3473

Surface and Volume Properties
Accessible surface: 622.954	Positive charged surface: 353.819	Negative charged surface: 269.135	Volume: 325.375
Hydrophobic surface: 502.381	Hydrophilic surface: 120.573

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:

MMs02823637
PUBCHEM-ZINC01845202