MMsINC Database Search


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

MMsINC code: MMs00625044

Type: Neutral
Formula: C₁₄H₁₀Cl₃NO₂

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1cc(Cl)c(OC)cc1

InChI:

InChI=1/C14H10Cl3NO2/c1-20-12-6-5-8(7-11(12)17)18-14(19)13-9(15)3-2-4-10(13)16/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5457 kcal/mol

Physical Properties
Molecular Weight: 330.598 g/mol	logS: -5.60812	SlogP: 4.9077	Reactive groups: 0

Topological Properties
Globularity: 0.0387328	Sterimol/B1: 3.03093	Sterimol/B2: 3.77595	Sterimol/B3: 3.9334
Sterimol/B4: 5.31088	Sterimol/L: 16.4124

Surface and Volume Properties
Accessible surface: 516.729	Positive charged surface: 223.176	Negative charged surface: 293.553	Volume: 269.625
Hydrophobic surface: 477.833	Hydrophilic surface: 38.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.