MMsINC Database Search


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MMsINC code: MMs03381916

Type: Neutral
Formula: C₁₃H₉Cl₃O

SMILES:

Clc1cc(Cl)ccc1Oc1ccccc1CCl

InChI:

InChI=1/C13H9Cl3O/c14-8-9-3-1-2-4-12(9)17-13-6-5-10(15)7-11(13)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7024 kcal/mol

Physical Properties
Molecular Weight: 287.573 g/mol	logS: -5.37501	SlogP: 5.7909	Reactive groups: 1

Topological Properties
Globularity: 0.145249	Sterimol/B1: 2.88545	Sterimol/B2: 3.86745	Sterimol/B3: 4.44596
Sterimol/B4: 6.54628	Sterimol/L: 13.4499

Surface and Volume Properties
Accessible surface: 464.038	Positive charged surface: 178.936	Negative charged surface: 285.102	Volume: 243.25
Hydrophobic surface: 395.476	Hydrophilic surface: 68.562

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

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Ions/Tautomers related molecules: no related molecules available.