MMsINC Database Search


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MMsINC code: MMs00200927

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)C)c2ccc(OC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C19H17ClN2O3/c1-11(23)22-17(12-5-7-13(25-2)8-6-12)15-10-16(20)14-4-3-9-21-18(14)19(15)24/h3-10,17,24H,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2706 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.31753	SlogP: 3.9234	Reactive groups: 0

Topological Properties
Globularity: 0.204559	Sterimol/B1: 2.32187	Sterimol/B2: 4.38762	Sterimol/B3: 5.08095
Sterimol/B4: 9.53627	Sterimol/L: 15.023

Surface and Volume Properties
Accessible surface: 586.917	Positive charged surface: 345.534	Negative charged surface: 235.726	Volume: 324.625
Hydrophobic surface: 486.605	Hydrophilic surface: 100.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.