MMsINC Database Search


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

MMsINC code: MMs02091381

Type: Neutral
Formula: C₁₅H₈Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C15H8Cl2O2/c16-10-5-6-11(13(17)8-10)12-7-9-3-1-2-4-14(9)19-15(12)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1976 kcal/mol

Physical Properties
Molecular Weight: 291.133 g/mol	logS: -6.01707	SlogP: 4.453	Reactive groups: 0

Topological Properties
Globularity: 0.0669349	Sterimol/B1: 2.73559	Sterimol/B2: 2.73938	Sterimol/B3: 4.41356
Sterimol/B4: 4.88677	Sterimol/L: 15.5178

Surface and Volume Properties
Accessible surface: 475.66	Positive charged surface: 181.714	Negative charged surface: 293.946	Volume: 244.75
Hydrophobic surface: 422.847	Hydrophilic surface: 52.813

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.