MMsINC Database Search


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MMsINC code: MMs02354878

Type: Neutral
Formula: C₁₂H₁₃Cl₃O₃

SMILES:

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

InChI:

InChI=1/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1546 kcal/mol

Physical Properties
Molecular Weight: 311.592 g/mol	logS: -5.0905	SlogP: 4.3689	Reactive groups: 1

Topological Properties
Globularity: 0.01282	Sterimol/B1: 2.37645	Sterimol/B2: 2.37798	Sterimol/B3: 4.54721
Sterimol/B4: 5.68248	Sterimol/L: 18.4094

Surface and Volume Properties
Accessible surface: 546.897	Positive charged surface: 263.308	Negative charged surface: 283.589	Volume: 259.5
Hydrophobic surface: 477.988	Hydrophilic surface: 68.909

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.