MMsINC Database Search


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MMsINC code: MMs00599166

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C(OCC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C16H13BrO4/c1-20-14-8-4-11(5-9-14)15(18)10-21-16(19)12-2-6-13(17)7-3-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9432 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -5.00663	SlogP: 3.4974	Reactive groups: 0

Topological Properties
Globularity: 0.00425304	Sterimol/B1: 2.3752	Sterimol/B2: 2.37748	Sterimol/B3: 2.93012
Sterimol/B4: 5.41382	Sterimol/L: 19.9692

Surface and Volume Properties
Accessible surface: 561.556	Positive charged surface: 280.889	Negative charged surface: 280.668	Volume: 289.25
Hydrophobic surface: 476.971	Hydrophilic surface: 84.585

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.