MMsINC Database Search


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MMsINC code: MMs03400450

Type: Neutral
Formula: C₁₃H₁₅Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(OCCCC)=O)C

InChI:

InChI=1/C13H15Cl3O3/c1-3-4-5-18-13(17)8(2)19-12-7-10(15)9(14)6-11(12)16/h6-8H,3-5H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4668 kcal/mol

Physical Properties
Molecular Weight: 325.619 g/mol	logS: -5.41771	SlogP: 4.7574	Reactive groups: 0

Topological Properties
Globularity: 0.0464953	Sterimol/B1: 2.81576	Sterimol/B2: 4.45134	Sterimol/B3: 4.51198
Sterimol/B4: 5.66169	Sterimol/L: 18.1652

Surface and Volume Properties
Accessible surface: 558.366	Positive charged surface: 269.582	Negative charged surface: 288.784	Volume: 277.875
Hydrophobic surface: 480.503	Hydrophilic surface: 77.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.