MMsINC Database Search


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

MMsINC code: MMs00606128

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(Cl)ccc1OC

InChI:

InChI=1/C15H13Cl2NO3/c1-20-13-5-3-9(7-11(13)17)15(19)18-12-8-10(16)4-6-14(12)21-2/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8008 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -4.92421	SlogP: 4.2629	Reactive groups: 0

Topological Properties
Globularity: 0.015112	Sterimol/B1: 2.37138	Sterimol/B2: 2.51768	Sterimol/B3: 3.48285
Sterimol/B4: 8.61602	Sterimol/L: 16.2083

Surface and Volume Properties
Accessible surface: 540.481	Positive charged surface: 295.232	Negative charged surface: 245.249	Volume: 280.875
Hydrophobic surface: 495.156	Hydrophilic surface: 45.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.