MMsINC Database Search


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MMsINC code: MMs03661464

Type: Neutral
Formula: C₁₄H₉Cl₃O₄

SMILES:

Clc1cc(Cl)cc(Cl)c1-c1oc(cc1)C(=O)COC(=O)C

InChI:

InChI=1/C14H9Cl3O4/c1-7(18)20-6-11(19)12-2-3-13(21-12)14-9(16)4-8(15)5-10(14)17/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.813 kcal/mol

Physical Properties
Molecular Weight: 347.581 g/mol	logS: -6.45494	SlogP: 4.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0536736	Sterimol/B1: 3.42384	Sterimol/B2: 3.91304	Sterimol/B3: 4.60943
Sterimol/B4: 5.96909	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 547.936	Positive charged surface: 215.743	Negative charged surface: 332.192	Volume: 276.625
Hydrophobic surface: 460.386	Hydrophilic surface: 87.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.