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MMsINC code: MMs00690518

Type: Tautomer
Formula: C₁₉H₁₄Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1\C=C\1/C(=O)N(c2ccc(OCC)cc2)C(=O)NC/1=O

InChI:

InChI=1/C19H14Cl2N2O4/c1-2-27-14-7-5-13(6-8-14)23-18(25)15(17(24)22-19(23)26)9-11-3-4-12(20)10-16(11)21/h3-10H,2H2,1H3,(H,22,24,26)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6068 kcal/mol

Physical Properties
Molecular Weight: 405.237 g/mol	logS: -6.37514	SlogP: 4.0585	Reactive groups: 0

Topological Properties
Globularity: 0.0488397	Sterimol/B1: 2.4908	Sterimol/B2: 4.43864	Sterimol/B3: 4.58653
Sterimol/B4: 4.80496	Sterimol/L: 20.65

Surface and Volume Properties
Accessible surface: 628.938	Positive charged surface: 302.475	Negative charged surface: 326.462	Volume: 339.5
Hydrophobic surface: 478.569	Hydrophilic surface: 150.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00690517
CHEMBRIDGE-ZINC01225682