MMsINC Database Search


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MMsINC code: MMs01355259

Type: Neutral
Formula: C₁₆H₁₅BrO₄

SMILES:

Brc1ccc(OCCOC(=O)c2cccc(C)c2O)cc1

InChI:

InChI=1/C16H15BrO4/c1-11-3-2-4-14(15(11)18)16(19)21-10-9-20-13-7-5-12(17)6-8-13/h2-8,18H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1213 kcal/mol

Physical Properties
Molecular Weight: 351.196 g/mol	logS: -4.50024	SlogP: 3.69892	Reactive groups: 0

Topological Properties
Globularity: 0.0366066	Sterimol/B1: 3.1546	Sterimol/B2: 3.41338	Sterimol/B3: 4.18072
Sterimol/B4: 4.71885	Sterimol/L: 18.427

Surface and Volume Properties
Accessible surface: 573.97	Positive charged surface: 308.561	Negative charged surface: 265.409	Volume: 294.75
Hydrophobic surface: 504.174	Hydrophilic surface: 69.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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.