MMsINC Database Search


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

MMsINC code: MMs00465681

Type: Neutral
Formula: C₁₂H₉Cl₃O

SMILES:

ClC(Cl)(Cl)C(O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H9Cl3O/c13-12(14,15)11(16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11,16H/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9573 kcal/mol

Physical Properties
Molecular Weight: 275.562 g/mol	logS: -5.44154	SlogP: 4.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0646596	Sterimol/B1: 3.33161	Sterimol/B2: 3.78095	Sterimol/B3: 4.0055
Sterimol/B4: 4.31852	Sterimol/L: 13.3412

Surface and Volume Properties
Accessible surface: 433.227	Positive charged surface: 141.918	Negative charged surface: 281.052	Volume: 227
Hydrophobic surface: 246.006	Hydrophilic surface: 187.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.