MMsINC Database Search


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MMsINC code: MMs01298923

Type: Neutral
Formula: C₁₅H₁₃Cl₃O

SMILES:

Clc1ccccc1C(C(Cl)Cl)c1ccc(OC)cc1

InChI:

InChI=1/C15H13Cl3O/c1-19-11-8-6-10(7-9-11)14(15(17)18)12-4-2-3-5-13(12)16/h2-9,14-15H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.77 kcal/mol

Physical Properties
Molecular Weight: 315.627 g/mol	logS: -5.25833	SlogP: 5.7041	Reactive groups: 0

Topological Properties
Globularity: 0.173163	Sterimol/B1: 2.94113	Sterimol/B2: 3.87686	Sterimol/B3: 5.04068
Sterimol/B4: 6.72984	Sterimol/L: 13.1225

Surface and Volume Properties
Accessible surface: 495.167	Positive charged surface: 232.233	Negative charged surface: 262.934	Volume: 272.125
Hydrophobic surface: 383.176	Hydrophilic surface: 111.991

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

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Ions/Tautomers related molecules: no related molecules available.