MMsINC Database Search


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MMsINC code: MMs02663363

Type: Neutral
Formula: C₁₃H₁₃Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(OC1CCCC1)=O

InChI:

InChI=1/C13H13Cl3O3/c14-9-5-11(16)12(6-10(9)15)18-7-13(17)19-8-3-1-2-4-8/h5-6,8H,1-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4138 kcal/mol

Physical Properties
Molecular Weight: 323.603 g/mol	logS: -5.00222	SlogP: 4.5114	Reactive groups: 1

Topological Properties
Globularity: 0.0365057	Sterimol/B1: 3.10298	Sterimol/B2: 3.65482	Sterimol/B3: 4.05696
Sterimol/B4: 5.97128	Sterimol/L: 16.9903

Surface and Volume Properties
Accessible surface: 540.285	Positive charged surface: 259.264	Negative charged surface: 281.022	Volume: 267.25
Hydrophobic surface: 500.863	Hydrophilic surface: 39.422

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

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Ions/Tautomers related molecules: no related molecules available.