MMsINC Database Search


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MMsINC code: MMs02845263

Type: Neutral
Formula: C₁₃H₁₅Cl₃O₃

SMILES:

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

InChI:

InChI=1/C13H15Cl3O3/c1-4-7(2)18-13(17)8(3)19-12-6-10(15)9(14)5-11(12)16/h5-8H,4H2,1-3H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9999 kcal/mol

Physical Properties
Molecular Weight: 325.619 g/mol	logS: -5.2297	SlogP: 4.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0870415	Sterimol/B1: 2.34738	Sterimol/B2: 3.81827	Sterimol/B3: 5.17548
Sterimol/B4: 5.47316	Sterimol/L: 15.8247

Surface and Volume Properties
Accessible surface: 542.765	Positive charged surface: 241.711	Negative charged surface: 301.054	Volume: 276.25
Hydrophobic surface: 452.638	Hydrophilic surface: 90.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.