MMsINC Database Search


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

MMsINC code: MMs03508510

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)CCCC

InChI:

InChI=1/C12H15Cl2NO/c1-2-3-4-12(16)15-8-9-5-6-10(13)11(14)7-9/h5-7H,2-4,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9229 kcal/mol

Physical Properties
Molecular Weight: 260.164 g/mol	logS: -4.23916	SlogP: 4.0662	Reactive groups: 0

Topological Properties
Globularity: 0.05677	Sterimol/B1: 3.40622	Sterimol/B2: 3.62854	Sterimol/B3: 3.7399
Sterimol/B4: 4.70403	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 499.532	Positive charged surface: 272.286	Negative charged surface: 227.246	Volume: 239
Hydrophobic surface: 424.656	Hydrophilic surface: 74.876

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.