MMsINC Database Search


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MMsINC code: MMs02862000

Type: Neutral
Formula: C₁₂H₁₃Cl₃O₃

SMILES:

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

InChI:

InChI=1/C12H13Cl3O3/c1-7(2)5-18-12(16)6-17-11-4-9(14)8(13)3-10(11)15/h3-4,7H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.958 kcal/mol

Physical Properties
Molecular Weight: 311.592 g/mol	logS: -4.77705	SlogP: 4.2248	Reactive groups: 1

Topological Properties
Globularity: 0.0246177	Sterimol/B1: 2.42762	Sterimol/B2: 3.57792	Sterimol/B3: 3.76295
Sterimol/B4: 6.38421	Sterimol/L: 17.1173

Surface and Volume Properties
Accessible surface: 537.986	Positive charged surface: 248.831	Negative charged surface: 289.155	Volume: 259.625
Hydrophobic surface: 454.243	Hydrophilic surface: 83.743

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.