MMsINC Database Search


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

MMsINC code: MMs02697953

Type: Neutral
Formula: C₁₄H₉Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1C(OCc1cc(Cl)ccc1)=O

InChI:

InChI=1/C14H9Cl3O2/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2425 kcal/mol

Physical Properties
Molecular Weight: 315.583 g/mol	logS: -5.73738	SlogP: 5.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0783352	Sterimol/B1: 2.43474	Sterimol/B2: 3.83559	Sterimol/B3: 5.2698
Sterimol/B4: 5.91569	Sterimol/L: 15.3257

Surface and Volume Properties
Accessible surface: 517.646	Positive charged surface: 189.005	Negative charged surface: 328.641	Volume: 259.375
Hydrophobic surface: 485.121	Hydrophilic surface: 32.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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.