MMsINC Database Search


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

MMsINC code: MMs01287213

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO

SMILES:

Clc1ccc(cc1)CC(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C15H13Cl2NO/c16-13-5-1-11(2-6-13)9-15(19)18-10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3155 kcal/mol

Physical Properties
Molecular Weight: 294.181 g/mol	logS: -4.82896	SlogP: 4.11867	Reactive groups: 0

Topological Properties
Globularity: 0.0393673	Sterimol/B1: 2.42057	Sterimol/B2: 2.81083	Sterimol/B3: 3.49252
Sterimol/B4: 4.81722	Sterimol/L: 18.6285

Surface and Volume Properties
Accessible surface: 533.744	Positive charged surface: 249.117	Negative charged surface: 284.627	Volume: 265.75
Hydrophobic surface: 486.17	Hydrophilic surface: 47.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.