MMsINC Database Search


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

MMsINC code: MMs03278655

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCCCC1CC

InChI:

InChI=1/C14H17Cl2NO/c1-2-11-5-3-4-8-17(11)14(18)12-7-6-10(15)9-13(12)16/h6-7,9,11H,2-5,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.112 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -4.17673	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0951081	Sterimol/B1: 2.6542	Sterimol/B2: 3.15258	Sterimol/B3: 3.67377
Sterimol/B4: 6.62861	Sterimol/L: 14.0038

Surface and Volume Properties
Accessible surface: 479.642	Positive charged surface: 259.053	Negative charged surface: 220.59	Volume: 259.625
Hydrophobic surface: 442.587	Hydrophilic surface: 37.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.