MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00089773

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2248 kcal/mol

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

Topological Properties
Globularity: 0.21117	Sterimol/B1: 4.41059	Sterimol/B2: 4.41263	Sterimol/B3: 5.14596
Sterimol/B4: 5.54425	Sterimol/L: 14.3602

Surface and Volume Properties
Accessible surface: 531.736	Positive charged surface: 209.122	Negative charged surface: 311.543	Volume: 299.375
Hydrophobic surface: 478.302	Hydrophilic surface: 53.434

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.