MMsINC Database Search


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

MMsINC code: MMs02686826

Type: Neutral
Formula: C₁₅H₁₀Cl₃NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)\C=C\Nc1cc(Cl)ccc1O

InChI:

InChI=1/C15H10Cl3NO2/c16-10-2-4-15(21)13(8-10)19-6-5-14(20)9-1-3-11(17)12(18)7-9/h1-8,19,21H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1571 kcal/mol

Physical Properties
Molecular Weight: 342.609 g/mol	logS: -5.39408	SlogP: 5.1609	Reactive groups: 1

Topological Properties
Globularity: 0.00119215	Sterimol/B1: 2.097	Sterimol/B2: 2.23402	Sterimol/B3: 3.82149
Sterimol/B4: 6.43183	Sterimol/L: 17.6108

Surface and Volume Properties
Accessible surface: 551.001	Positive charged surface: 188.41	Negative charged surface: 362.591	Volume: 281.5
Hydrophobic surface: 456.773	Hydrophilic surface: 94.228

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

MMs02686827
PUBCHEM-ZINC00454879