MMsINC Database Search


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MMsINC code: MMs02361200

Type: Neutral
Formula: C₁₁H₁₁Cl₃O₃

SMILES:

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

InChI:

InChI=1/C11H11Cl3O3/c1-3-16-11(15)6(2)17-10-5-8(13)7(12)4-9(10)14/h4-6H,3H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.474 kcal/mol

Physical Properties
Molecular Weight: 297.565 g/mol	logS: -4.70072	SlogP: 3.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0658803	Sterimol/B1: 2.39451	Sterimol/B2: 4.50178	Sterimol/B3: 4.52114
Sterimol/B4: 5.54728	Sterimol/L: 15.7469

Surface and Volume Properties
Accessible surface: 499.03	Positive charged surface: 216.368	Negative charged surface: 282.662	Volume: 243
Hydrophobic surface: 418.133	Hydrophilic surface: 80.897

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.