MMsINC Database Search


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MMsINC code: MMs02730828

Type: Neutral
Formula: C₁₇H₁₃Cl₃O₅

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C17H13Cl3O5/c1-23-12-4-2-10(3-5-12)15(21)8-24-16(22)9-25-17-13(19)6-11(18)7-14(17)20/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7825 kcal/mol

Physical Properties
Molecular Weight: 403.645 g/mol	logS: -6.19593	SlogP: 4.4603	Reactive groups: 1

Topological Properties
Globularity: 0.0311009	Sterimol/B1: 1.97098	Sterimol/B2: 4.74936	Sterimol/B3: 4.7502
Sterimol/B4: 5.78006	Sterimol/L: 21.8871

Surface and Volume Properties
Accessible surface: 644.732	Positive charged surface: 293.016	Negative charged surface: 351.716	Volume: 330
Hydrophobic surface: 550.022	Hydrophilic surface: 94.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.