MMsINC Database Search


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

MMsINC code: MMs00185817

Type: Neutral
Formula: C₁₇H₁₆Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(Oc1ccc(OC)cc1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C17H16Cl3NO3/c1-23-13-7-9-14(10-8-13)24-16(17(18,19)20)21-15(22)11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.765 kcal/mol

Physical Properties
Molecular Weight: 388.678 g/mol	logS: -5.77607	SlogP: 4.54907	Reactive groups: 0

Topological Properties
Globularity: 0.116923	Sterimol/B1: 2.48404	Sterimol/B2: 3.42388	Sterimol/B3: 5.3266
Sterimol/B4: 9.00848	Sterimol/L: 15.4048

Surface and Volume Properties
Accessible surface: 613.255	Positive charged surface: 301.36	Negative charged surface: 311.894	Volume: 332
Hydrophobic surface: 421.719	Hydrophilic surface: 191.536

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