MMsINC Database Search


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MMsINC code: MMs02694744

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(=O)COc1ccc(Cl)cc1C

InChI:

InChI=1/C15H11Cl3O3/c1-9-6-10(16)2-4-13(9)20-8-15(19)21-14-5-3-11(17)7-12(14)18/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0092 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -5.9391	SlogP: 4.93962	Reactive groups: 0

Topological Properties
Globularity: 0.0558792	Sterimol/B1: 2.05599	Sterimol/B2: 3.5366	Sterimol/B3: 4.96432
Sterimol/B4: 6.59201	Sterimol/L: 18.5448

Surface and Volume Properties
Accessible surface: 556.082	Positive charged surface: 213.825	Negative charged surface: 342.257	Volume: 285.25
Hydrophobic surface: 524.788	Hydrophilic surface: 31.294

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.