MMsINC Database Search


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MMsINC code: MMs03553224

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=C/C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H13ClN2O2/c17-12-5-3-4-11(10-12)8-9-15(20)19-14-7-2-1-6-13(14)16(18)21/h1-10H,(H2,18,21)(H,19,20)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5801 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.8471	SlogP: 3.0908	Reactive groups: 0

Topological Properties
Globularity: 0.101285	Sterimol/B1: 2.47215	Sterimol/B2: 2.79017	Sterimol/B3: 5.3401
Sterimol/B4: 6.94359	Sterimol/L: 13.8149

Surface and Volume Properties
Accessible surface: 516.961	Positive charged surface: 265.204	Negative charged surface: 251.757	Volume: 272
Hydrophobic surface: 405.135	Hydrophilic surface: 111.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.