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MMsINC code: MMs03151374

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H15ClN2O4/c22-17-10-3-1-8-15(17)19(25)24-18-11-4-2-9-16(18)20(26)23-14-7-5-6-13(12-14)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.325 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -6.02855	SlogP: 4.5428	Reactive groups: 0

Topological Properties
Globularity: 0.0265192	Sterimol/B1: 2.51113	Sterimol/B2: 3.10093	Sterimol/B3: 3.14135
Sterimol/B4: 11.0082	Sterimol/L: 15.621

Surface and Volume Properties
Accessible surface: 622.132	Positive charged surface: 317.207	Negative charged surface: 304.925	Volume: 348.625
Hydrophobic surface: 481.927	Hydrophilic surface: 140.205

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03151375
PUBCHEM-ZINC04671905