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MMsINC code: MMs01975058

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂

SMILES:

Clc1c2c(ncc1C(OCC)=O)c(Cl)c(Cl)cc2

InChI:

InChI=1/C12H8Cl3NO2/c1-2-18-12(17)7-5-16-11-6(9(7)14)3-4-8(13)10(11)15/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3365 kcal/mol

Physical Properties
Molecular Weight: 304.56 g/mol	logS: -4.88523	SlogP: 4.3717	Reactive groups: 0

Topological Properties
Globularity: 0.00919659	Sterimol/B1: 2.37545	Sterimol/B2: 2.37629	Sterimol/B3: 4.49716
Sterimol/B4: 5.52783	Sterimol/L: 15.8311

Surface and Volume Properties
Accessible surface: 481.948	Positive charged surface: 224.387	Negative charged surface: 251.865	Volume: 241.625
Hydrophobic surface: 413.211	Hydrophilic surface: 68.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.