MMsINC Database Search


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MMsINC code: MMs03374071

Type: Neutral
Formula: C₁₂H₁₃Cl₃O₃

SMILES:

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

InChI:

InChI=1/C12H13Cl3O3/c1-6(2)17-12(16)7(3)18-11-5-9(14)8(13)4-10(11)15/h4-7H,1-3H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1156 kcal/mol

Physical Properties
Molecular Weight: 311.592 g/mol	logS: -5.02793	SlogP: 4.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0842037	Sterimol/B1: 2.87448	Sterimol/B2: 3.47317	Sterimol/B3: 4.93788
Sterimol/B4: 5.42756	Sterimol/L: 15.775

Surface and Volume Properties
Accessible surface: 519.942	Positive charged surface: 223.03	Negative charged surface: 296.913	Volume: 260.75
Hydrophobic surface: 427.406	Hydrophilic surface: 92.536

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.