MMsINC Database Search


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MMsINC code: MMs00086149

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO

SMILES:

Clc1c(cccc1Cl)C1CC(=O)Nc2c1c1c(cc2)cccc1

InChI:

InChI=1/C19H13Cl2NO/c20-15-7-3-6-13(19(15)21)14-10-17(23)22-16-9-8-11-4-1-2-5-12(11)18(14)16/h1-9,14H,10H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1676 kcal/mol

Physical Properties
Molecular Weight: 342.225 g/mol	logS: -6.64168	SlogP: 5.6207	Reactive groups: 0

Topological Properties
Globularity: 0.245121	Sterimol/B1: 3.71674	Sterimol/B2: 4.33282	Sterimol/B3: 4.51985
Sterimol/B4: 6.6496	Sterimol/L: 11.8875

Surface and Volume Properties
Accessible surface: 516.228	Positive charged surface: 216.637	Negative charged surface: 289.903	Volume: 299.625
Hydrophobic surface: 453.885	Hydrophilic surface: 62.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.