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MMsINC code: MMs00614215

Type: Tautomer
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C\1N(C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C

InChI:

InChI=1/C19H16ClNO3/c1-11-3-5-13(6-4-11)17(22)15-16(21(2)19(24)18(15)23)12-7-9-14(20)10-8-12/h3-10,16,22H,1-2H3/b17-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0448 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.07081	SlogP: 3.79542	Reactive groups: 1

Topological Properties
Globularity: 0.249815	Sterimol/B1: 3.50403	Sterimol/B2: 4.6273	Sterimol/B3: 4.83876
Sterimol/B4: 6.83145	Sterimol/L: 13.6686

Surface and Volume Properties
Accessible surface: 536.17	Positive charged surface: 288.54	Negative charged surface: 247.63	Volume: 312.25
Hydrophobic surface: 421.169	Hydrophilic surface: 115.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00614213
CHEMBRIDGE-ZINC00435490