MMsINC Database Search


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MMsINC code: MMs02339020

Type: Neutral
Formula: C₉H₉Cl₃O

SMILES:

ClC(Cl)(Cl)C(O)c1ccccc1C

InChI:

InChI=1/C9H9Cl3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5,8,13H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4687 kcal/mol

Physical Properties
Molecular Weight: 239.529 g/mol	logS: -4.03758	SlogP: 3.91402	Reactive groups: 0

Topological Properties
Globularity: 0.156347	Sterimol/B1: 2.16949	Sterimol/B2: 2.83489	Sterimol/B3: 4.13333
Sterimol/B4: 6.32429	Sterimol/L: 11.2815

Surface and Volume Properties
Accessible surface: 379.35	Positive charged surface: 134.062	Negative charged surface: 245.288	Volume: 194.75
Hydrophobic surface: 198.493	Hydrophilic surface: 180.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.