MMsINC Database Search


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MMsINC code: MMs02361199

Type: Neutral
Formula: C₁₆H₁₉Cl₃O₅

SMILES:

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

InChI:

InChI=1/C16H19Cl3O5/c1-4-5-6-22-15(20)9(2)24-16(21)10(3)23-14-8-12(18)11(17)7-13(14)19/h7-10H,4-6H2,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1132 kcal/mol

Physical Properties
Molecular Weight: 397.682 g/mol	logS: -6.15309	SlogP: 4.6891	Reactive groups: 0

Topological Properties
Globularity: 0.0334326	Sterimol/B1: 3.73716	Sterimol/B2: 4.28354	Sterimol/B3: 4.36186
Sterimol/B4: 4.44493	Sterimol/L: 21.8267

Surface and Volume Properties
Accessible surface: 669.657	Positive charged surface: 336.282	Negative charged surface: 333.375	Volume: 337.625
Hydrophobic surface: 542.398	Hydrophilic surface: 127.259

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