MMsINC Database Search


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MMsINC code: MMs01737180

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1

InChI:

InChI=1/C15H13BrO4/c1-9-13(17)7-6-12(15(9)19)14(18)8-20-11-4-2-10(16)3-5-11/h2-7,17,19H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2379 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -4.06147	SlogP: 3.43042	Reactive groups: 0

Topological Properties
Globularity: 0.00812258	Sterimol/B1: 2.32404	Sterimol/B2: 2.50178	Sterimol/B3: 3.09357
Sterimol/B4: 5.37823	Sterimol/L: 17.3505

Surface and Volume Properties
Accessible surface: 525.452	Positive charged surface: 259.796	Negative charged surface: 265.656	Volume: 271.875
Hydrophobic surface: 409.667	Hydrophilic surface: 115.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.