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MMsINC code: MMs00515373

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccccc1N1C(Nc2c(cccc2)C1=O)(C(O)=O)c1ccccc1

InChI:

InChI=1/C21H15ClN2O3/c22-16-11-5-7-13-18(16)24-19(25)15-10-4-6-12-17(15)23-21(24,20(26)27)14-8-2-1-3-9-14/h1-13,23H,(H,26,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.496 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -5.74817	SlogP: 4.6614	Reactive groups: 0

Topological Properties
Globularity: 0.314018	Sterimol/B1: 2.40349	Sterimol/B2: 3.21483	Sterimol/B3: 6.29256
Sterimol/B4: 8.85392	Sterimol/L: 14.1862

Surface and Volume Properties
Accessible surface: 560.523	Positive charged surface: 279.804	Negative charged surface: 280.719	Volume: 333
Hydrophobic surface: 471.294	Hydrophilic surface: 89.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00515374
CHEMBLOCK-ZINC01080685