MMsINC Database Search


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MMsINC code: MMs00454197

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂

SMILES:

Clc1c2c(nc(Cl)c1C(OCC)=O)cc(Cl)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2293 kcal/mol

Physical Properties
Molecular Weight: 304.56 g/mol	logS: -5.19649	SlogP: 4.3717	Reactive groups: 0

Topological Properties
Globularity: 0.0483965	Sterimol/B1: 2.13856	Sterimol/B2: 3.9566	Sterimol/B3: 4.77282
Sterimol/B4: 5.48829	Sterimol/L: 15.659

Surface and Volume Properties
Accessible surface: 482.173	Positive charged surface: 181.561	Negative charged surface: 295.728	Volume: 241
Hydrophobic surface: 398.822	Hydrophilic surface: 83.351

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.