MMsINC Database Search


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MMsINC code: MMs02214977

Type: Neutral
Formula: C₉H₉Cl₃O

SMILES:

Clc1c(CC)c(Cl)c(O)c(Cl)c1C

InChI:

InChI=1/C9H9Cl3O/c1-3-5-6(10)4(2)7(11)9(13)8(5)12/h13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1151 kcal/mol

Physical Properties
Molecular Weight: 239.529 g/mol	logS: -4.06196	SlogP: 4.22319	Reactive groups: 0

Topological Properties
Globularity: 0.0880852	Sterimol/B1: 2.11559	Sterimol/B2: 3.43073	Sterimol/B3: 4.05198
Sterimol/B4: 5.36786	Sterimol/L: 11.0252

Surface and Volume Properties
Accessible surface: 394.372	Positive charged surface: 165.249	Negative charged surface: 229.124	Volume: 193.875
Hydrophobic surface: 331.755	Hydrophilic surface: 62.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.