MMsINC Database Search


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MMsINC code: MMs02838420

Type: Neutral
Formula: C₁₁H₁₁Cl₃O₃

SMILES:

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

InChI:

InChI=1/C11H11Cl3O3/c1-2-3-16-11(15)6-17-10-5-8(13)7(12)4-9(10)14/h4-5H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1372 kcal/mol

Physical Properties
Molecular Weight: 297.565 g/mol	logS: -4.57528	SlogP: 3.9788	Reactive groups: 1

Topological Properties
Globularity: 0.013375	Sterimol/B1: 2.3763	Sterimol/B2: 2.37637	Sterimol/B3: 5.06206
Sterimol/B4: 5.11151	Sterimol/L: 17.1543

Surface and Volume Properties
Accessible surface: 515.994	Positive charged surface: 234.66	Negative charged surface: 281.334	Volume: 243.5
Hydrophobic surface: 445.572	Hydrophilic surface: 70.422

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.