MMsINC Database Search


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MMsINC code: MMs01298922

Type: Neutral
Formula: C₈H₈Cl₃NO

SMILES:

Clc1cc(N)ccc1C(O)C(Cl)Cl

InChI:

InChI=1/C8H8Cl3NO/c9-6-3-4(12)1-2-5(6)7(13)8(10)11/h1-3,7-8,13H,12H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3545 kcal/mol

Physical Properties
Molecular Weight: 240.517 g/mol	logS: -3.02236	SlogP: 3.2747	Reactive groups: 0

Topological Properties
Globularity: 0.0762934	Sterimol/B1: 2.41475	Sterimol/B2: 2.89272	Sterimol/B3: 3.35644
Sterimol/B4: 5.92321	Sterimol/L: 12.0924

Surface and Volume Properties
Accessible surface: 380.745	Positive charged surface: 149.516	Negative charged surface: 231.228	Volume: 188
Hydrophobic surface: 172.616	Hydrophilic surface: 208.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.