MMsINC Database Search


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MMsINC code: MMs02320827

Type: Neutral
Formula: C₁₄H₁₁Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(c1ccccc1O)c1ccccc1O

InChI:

InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-5-1-3-7-11(9)18)10-6-2-4-8-12(10)19/h1-8,13,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.643 kcal/mol

Physical Properties
Molecular Weight: 317.599 g/mol	logS: -4.74623	SlogP: 5.0198	Reactive groups: 0

Topological Properties
Globularity: 0.287691	Sterimol/B1: 2.55304	Sterimol/B2: 2.56347	Sterimol/B3: 5.88134
Sterimol/B4: 5.97759	Sterimol/L: 11.7073

Surface and Volume Properties
Accessible surface: 467.929	Positive charged surface: 181.668	Negative charged surface: 286.261	Volume: 257.75
Hydrophobic surface: 258.816	Hydrophilic surface: 209.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.