MMsINC Database Search


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

MMsINC code: MMs00629751

Type: Neutral
Formula: C₈H₇Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(O)c1ccc(O)cc1

InChI:

InChI=1/C8H7Cl3O2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7,12-13H/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.043 kcal/mol

Physical Properties
Molecular Weight: 241.501 g/mol	logS: -3.20171	SlogP: 3.3112	Reactive groups: 0

Topological Properties
Globularity: 0.113583	Sterimol/B1: 2.45234	Sterimol/B2: 2.92492	Sterimol/B3: 4.1083
Sterimol/B4: 4.93815	Sterimol/L: 11.955

Surface and Volume Properties
Accessible surface: 377.945	Positive charged surface: 131.451	Negative charged surface: 246.494	Volume: 183.625
Hydrophobic surface: 137.327	Hydrophilic surface: 240.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.