MMsINC Database Search


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MMsINC code: MMs00086557

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO

SMILES:

Clc1cccc(Cl)c1C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13Cl2NO/c20-15-6-3-7-16(21)18(15)14-10-17(23)22-19-12-5-2-1-4-11(12)8-9-13(14)19/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)=183.158 kcal/mol

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

Topological Properties
Globularity: 0.195963	Sterimol/B1: 3.1476	Sterimol/B2: 3.59719	Sterimol/B3: 4.53871
Sterimol/B4: 5.45142	Sterimol/L: 14.2872

Surface and Volume Properties
Accessible surface: 503.011	Positive charged surface: 230.68	Negative charged surface: 266.796	Volume: 291.125
Hydrophobic surface: 445.529	Hydrophilic surface: 57.482

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.