MMsINC Database Search


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

MMsINC code: MMs00227601

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C14H17Cl2NO/c1-9-4-3-5-10(2)17(9)14(18)12-7-6-11(15)8-13(12)16/h6-10H,3-5H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.427 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -4.30217	SlogP: 4.3965	Reactive groups: 0

Topological Properties
Globularity: 0.170853	Sterimol/B1: 2.09465	Sterimol/B2: 3.48475	Sterimol/B3: 4.88588
Sterimol/B4: 6.69488	Sterimol/L: 13.5674

Surface and Volume Properties
Accessible surface: 464.385	Positive charged surface: 245.922	Negative charged surface: 218.463	Volume: 255.75
Hydrophobic surface: 422.373	Hydrophilic surface: 42.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.