MMsINC Database Search


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MMsINC code: MMs03246856

Type: Neutral
Formula: C₁₁H₁₃Cl₃O₃

SMILES:

ClC(Cl)(Cl)COC(=O)c1oc(cc1)C(C)(C)C

InChI:

InChI=1/C11H13Cl3O3/c1-10(2,3)8-5-4-7(17-8)9(15)16-6-11(12,13)14/h4-5H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9303 kcal/mol

Physical Properties
Molecular Weight: 299.581 g/mol	logS: -4.84464	SlogP: 4.524	Reactive groups: 0

Topological Properties
Globularity: 0.0667643	Sterimol/B1: 2.37523	Sterimol/B2: 3.37325	Sterimol/B3: 4.14642
Sterimol/B4: 4.87401	Sterimol/L: 15.3258

Surface and Volume Properties
Accessible surface: 503.364	Positive charged surface: 210.297	Negative charged surface: 293.068	Volume: 251.125
Hydrophobic surface: 230.31	Hydrophilic surface: 273.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.