MMsINC Database Search


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

MMsINC code: MMs00720267

Type: Neutral
Formula: C₁₂H₁₇Cl₂NO

SMILES:

Clc1cc(OCCNC(CC)C)ccc1Cl

InChI:

InChI=1/C12H17Cl2NO/c1-3-9(2)15-6-7-16-10-4-5-11(13)12(14)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9245 kcal/mol

Physical Properties
Molecular Weight: 262.18 g/mol	logS: -3.52697	SlogP: 3.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0905837	Sterimol/B1: 2.35601	Sterimol/B2: 3.0141	Sterimol/B3: 4.55608
Sterimol/B4: 5.43108	Sterimol/L: 15.2711

Surface and Volume Properties
Accessible surface: 504.64	Positive charged surface: 278.78	Negative charged surface: 225.86	Volume: 248.875
Hydrophobic surface: 451.318	Hydrophilic surface: 53.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00720268
CHEMBRIDGE-ZINC02823891