MMsINC Database Search


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

MMsINC code: MMs00734167

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)NCC(=O)Nc1cc(Cl)c(cc1)C

InChI:

InChI=1/C16H13Cl3N2O2/c1-9-2-4-11(7-13(9)18)21-15(22)8-20-16(23)12-5-3-10(17)6-14(12)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3842 kcal/mol

Physical Properties
Molecular Weight: 371.651 g/mol	logS: -5.89078	SlogP: 4.32372	Reactive groups: 0

Topological Properties
Globularity: 0.0136077	Sterimol/B1: 2.74768	Sterimol/B2: 3.20624	Sterimol/B3: 3.28991
Sterimol/B4: 5.8767	Sterimol/L: 18.4955

Surface and Volume Properties
Accessible surface: 595.118	Positive charged surface: 255.338	Negative charged surface: 339.78	Volume: 309.25
Hydrophobic surface: 512.157	Hydrophilic surface: 82.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.