MMsINC Database Search


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

MMsINC code: MMs02291416

Type: Neutral
Formula: C₁₁H₁₁Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(OC(CC)c1ccccc1)=O

InChI:

InChI=1/C11H11Cl3O2/c1-2-9(8-6-4-3-5-7-8)16-10(15)11(12,13)14/h3-7,9H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1307 kcal/mol

Physical Properties
Molecular Weight: 281.566 g/mol	logS: -4.70335	SlogP: 4.5665	Reactive groups: 0

Topological Properties
Globularity: 0.163632	Sterimol/B1: 2.28	Sterimol/B2: 2.93345	Sterimol/B3: 3.87281
Sterimol/B4: 7.55212	Sterimol/L: 13.1372

Surface and Volume Properties
Accessible surface: 462.278	Positive charged surface: 172.527	Negative charged surface: 289.751	Volume: 234.75
Hydrophobic surface: 254.485	Hydrophilic surface: 207.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.