MMsINC Database Search


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MMsINC code: MMs00639504

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C21H17ClN2O3/c22-17-11-5-7-13-19(17)27-14-20(25)24-18-12-6-4-10-16(18)21(26)23-15-8-2-1-3-9-15/h1-13H,14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.362 kcal/mol

Physical Properties
Molecular Weight: 380.831 g/mol	logS: -6.13597	SlogP: 4.6098	Reactive groups: 0

Topological Properties
Globularity: 0.0161704	Sterimol/B1: 2.51557	Sterimol/B2: 2.97438	Sterimol/B3: 3.30363
Sterimol/B4: 10.9175	Sterimol/L: 17.8595

Surface and Volume Properties
Accessible surface: 650.236	Positive charged surface: 337.876	Negative charged surface: 312.36	Volume: 348.625
Hydrophobic surface: 581.838	Hydrophilic surface: 68.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.