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MMsINC code: MMs00515371

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.194 kcal/mol

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

Topological Properties
Globularity: 0.314025	Sterimol/B1: 2.40136	Sterimol/B2: 3.21588	Sterimol/B3: 6.29318
Sterimol/B4: 8.84848	Sterimol/L: 14.1869

Surface and Volume Properties
Accessible surface: 555.201	Positive charged surface: 281.397	Negative charged surface: 273.804	Volume: 332.875
Hydrophobic surface: 467.543	Hydrophilic surface: 87.658

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

MMs00515372
CHEMBLOCK-ZINC01080684