MMsINC Database Search


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MMsINC code: MMs00693343

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1ccccc1C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C17H15BrO4/c1-2-21-13-9-7-12(8-10-13)16(19)11-22-17(20)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7091 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -5.33384	SlogP: 3.8875	Reactive groups: 0

Topological Properties
Globularity: 0.00506122	Sterimol/B1: 2.37543	Sterimol/B2: 2.37566	Sterimol/B3: 4.68162
Sterimol/B4: 5.26888	Sterimol/L: 19.454

Surface and Volume Properties
Accessible surface: 584.628	Positive charged surface: 305.534	Negative charged surface: 279.094	Volume: 304.625
Hydrophobic surface: 494.23	Hydrophilic surface: 90.398

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.