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MMsINC code: MMs02927274

Type: Tautomer
Formula: C₁₉H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1)C(=O)\C=C/Nc1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C19H19Cl2NO2/c1-11(2)16-10-17(12(3)6-19(16)24)22-5-4-18(23)13-7-14(20)9-15(21)8-13/h4-11,22,24H,1-3H3/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9494 kcal/mol

Physical Properties
Molecular Weight: 364.272 g/mol	logS: -6.01117	SlogP: 5.93932	Reactive groups: 1

Topological Properties
Globularity: 0.030771	Sterimol/B1: 2.36523	Sterimol/B2: 3.22392	Sterimol/B3: 4.01521
Sterimol/B4: 8.56608	Sterimol/L: 16.7626

Surface and Volume Properties
Accessible surface: 616.822	Positive charged surface: 288.099	Negative charged surface: 328.724	Volume: 334.5
Hydrophobic surface: 510.955	Hydrophilic surface: 105.867

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02927273
PUBCHEM-ZINC02790051