MMsINC Database Search


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

MMsINC code: MMs00610040

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H15Cl2NO/c14-11-7-6-9(8-12(11)15)13(17)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3883 kcal/mol

Physical Properties
Molecular Weight: 272.175 g/mol	logS: -4.47073	SlogP: 4.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0604724	Sterimol/B1: 2.47674	Sterimol/B2: 2.76051	Sterimol/B3: 3.65428
Sterimol/B4: 6.19046	Sterimol/L: 15.5264

Surface and Volume Properties
Accessible surface: 482.932	Positive charged surface: 250.272	Negative charged surface: 232.66	Volume: 246.25
Hydrophobic surface: 448.995	Hydrophilic surface: 33.937

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.