MMsINC Database Search


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MMsINC code: MMs03382494

Type: Neutral
Formula: C₁₃H₁₄Cl₂O₅

SMILES:

ClCC(OC(COc1ccccc1)COC(=O)CCl)=O

InChI:

InChI=1/C13H14Cl2O5/c14-6-12(16)19-9-11(20-13(17)7-15)8-18-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9975 kcal/mol

Physical Properties
Molecular Weight: 321.156 g/mol	logS: -3.78216	SlogP: 1.998	Reactive groups: 1

Topological Properties
Globularity: 0.0388578	Sterimol/B1: 3.05613	Sterimol/B2: 3.12976	Sterimol/B3: 4.02252
Sterimol/B4: 6.86202	Sterimol/L: 16.8242

Surface and Volume Properties
Accessible surface: 566.508	Positive charged surface: 288.221	Negative charged surface: 278.287	Volume: 273.375
Hydrophobic surface: 360.777	Hydrophilic surface: 205.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.