MMsINC Database Search


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

MMsINC code: MMs00045365

Type: Neutral
Formula: C₁₃H₁₄Cl₃NO₂

SMILES:

ClC(NC(OCc1ccc(cc1)C(C)C)=O)=C(Cl)Cl

InChI:

InChI=1/C13H14Cl3NO2/c1-8(2)10-5-3-9(4-6-10)7-19-13(18)17-12(16)11(14)15/h3-6,8H,7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1333 kcal/mol

Physical Properties
Molecular Weight: 322.619 g/mol	logS: -6.15687	SlogP: 5.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0576381	Sterimol/B1: 3.05658	Sterimol/B2: 3.15574	Sterimol/B3: 4.25841
Sterimol/B4: 5.4998	Sterimol/L: 17.9759

Surface and Volume Properties
Accessible surface: 554.737	Positive charged surface: 252.988	Negative charged surface: 301.748	Volume: 275.375
Hydrophobic surface: 440.389	Hydrophilic surface: 114.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.