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MMsINC code: MMs00876140

Type: Ionized
Formula: C₁₉H₁₆ClN₂O₃-

SMILES:

Clc1ccc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)C)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-21(13-9-7-12(20)8-10-13)17(23)11-15-14-5-3-4-6-16(14)22(2)18(15)19(24)25/h3-10H,11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9423 kcal/mol

Physical Properties
Molecular Weight: 355.801 g/mol	logS: -4.61132	SlogP: 2.75987	Reactive groups: 0

Topological Properties
Globularity: 0.187444	Sterimol/B1: 2.35472	Sterimol/B2: 4.35527	Sterimol/B3: 5.08161
Sterimol/B4: 7.64792	Sterimol/L: 15.7292

Surface and Volume Properties
Accessible surface: 569.212	Positive charged surface: 304.363	Negative charged surface: 260.851	Volume: 325.375
Hydrophobic surface: 485.393	Hydrophilic surface: 83.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00876139
CHEMDIV-ZINC02456260