MMsINC Database Search


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MMsINC code: MMs00663961

Type: Neutral
Formula: C₁₅H₁₂BrClO₄

SMILES:

Brc1cc(Cl)ccc1OC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C15H12BrClO4/c1-19-11-3-5-12(6-4-11)20-9-15(18)21-14-7-2-10(17)8-13(14)16/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7352 kcal/mol

Physical Properties
Molecular Weight: 371.614 g/mol	logS: -5.45082	SlogP: 4.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0429002	Sterimol/B1: 2.20625	Sterimol/B2: 3.77314	Sterimol/B3: 4.86781
Sterimol/B4: 5.2015	Sterimol/L: 19.394

Surface and Volume Properties
Accessible surface: 567.502	Positive charged surface: 269.365	Negative charged surface: 298.137	Volume: 290.875
Hydrophobic surface: 518.863	Hydrophilic surface: 48.639

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