MMsINC Database Search


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MMsINC code: MMs03373124

Type: Neutral
Formula: C₁₃H₁₅Cl₃O₃

SMILES:

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

InChI:

InChI=1/C13H15Cl3O3/c1-8(2)3-4-18-13(17)7-19-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0396 kcal/mol

Physical Properties
Molecular Weight: 325.619 g/mol	logS: -5.60572	SlogP: 4.6149	Reactive groups: 1

Topological Properties
Globularity: 0.0214995	Sterimol/B1: 2.40309	Sterimol/B2: 3.61088	Sterimol/B3: 4.08583
Sterimol/B4: 6.0356	Sterimol/L: 18.4214

Surface and Volume Properties
Accessible surface: 556.378	Positive charged surface: 264.305	Negative charged surface: 292.073	Volume: 277.375
Hydrophobic surface: 469.635	Hydrophilic surface: 86.743

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.