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MMsINC code: MMs02632407

Type: Ionized
Formula: C₁₇H₁₈ClN₂O₄-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C17H19ClN2O4/c1-9(2)8-13(17(22)23)19-16(21)14-10(3)24-20-15(14)11-6-4-5-7-12(11)18/h4-7,9,13H,8H2,1-3H3,(H,19,21)(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)=46.0181 kcal/mol

Physical Properties
Molecular Weight: 349.794 g/mol	logS: -5.43593	SlogP: 2.19782	Reactive groups: 0

Topological Properties
Globularity: 0.15995	Sterimol/B1: 2.46747	Sterimol/B2: 3.42163	Sterimol/B3: 5.15491
Sterimol/B4: 9.64801	Sterimol/L: 13.0476

Surface and Volume Properties
Accessible surface: 560.881	Positive charged surface: 284.433	Negative charged surface: 276.448	Volume: 318
Hydrophobic surface: 423.518	Hydrophilic surface: 137.363

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:

MMs02632406
PUBCHEM-ZINC00094950