MMsINC Database Search


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MMsINC code: MMs01858620

Type: Neutral
Formula: C₂₀H₁₃BrO₄

SMILES:

Brc1ccc(cc1)COc1cc2O\C(=C/c3occc3)\C(=O)c2cc1

InChI:

InChI=1/C20H13BrO4/c21-14-5-3-13(4-6-14)12-24-16-7-8-17-18(10-16)25-19(20(17)22)11-15-2-1-9-23-15/h1-11H,12H2/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3013 kcal/mol

Physical Properties
Molecular Weight: 397.224 g/mol	logS: -7.20873	SlogP: 5.5037	Reactive groups: 1

Topological Properties
Globularity: 0.0289719	Sterimol/B1: 2.99902	Sterimol/B2: 3.61769	Sterimol/B3: 3.61853
Sterimol/B4: 7.42682	Sterimol/L: 19.9218

Surface and Volume Properties
Accessible surface: 624.607	Positive charged surface: 285.443	Negative charged surface: 339.164	Volume: 328.75
Hydrophobic surface: 567.945	Hydrophilic surface: 56.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.