MMsINC Database Search


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MMsINC code: MMs00142399

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC=C)cc1

InChI:

InChI=1/C19H15ClN2O3/c1-2-11-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-13-9-7-12(20)8-10-13/h2-10,23H,1,11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9907 kcal/mol

Physical Properties
Molecular Weight: 354.793 g/mol	logS: -5.01982	SlogP: 3.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0230443	Sterimol/B1: 2.097	Sterimol/B2: 2.39035	Sterimol/B3: 3.52624
Sterimol/B4: 9.36328	Sterimol/L: 17.1886

Surface and Volume Properties
Accessible surface: 579.043	Positive charged surface: 289.534	Negative charged surface: 289.509	Volume: 317.75
Hydrophobic surface: 437.699	Hydrophilic surface: 141.344

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.