MMsINC Database Search


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MMsINC code: MMs00089772

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13Cl2NO/c20-12-6-8-14(17(21)9-12)16-10-18(23)22-19-13-4-2-1-3-11(13)5-7-15(16)19/h1-9,16H,10H2,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0698 kcal/mol

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

Topological Properties
Globularity: 0.211622	Sterimol/B1: 4.40645	Sterimol/B2: 4.41297	Sterimol/B3: 5.15643
Sterimol/B4: 5.5444	Sterimol/L: 14.3545

Surface and Volume Properties
Accessible surface: 533.77	Positive charged surface: 210.316	Negative charged surface: 312.383	Volume: 299.625
Hydrophobic surface: 479.737	Hydrophilic surface: 54.033

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.