MMsINC Database Search


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MMsINC code: MMs02598258

Type: Neutral
Formula: C₂₀H₁₃BrO₄

SMILES:

Brc1ccccc1C(Oc1ccccc1C(=O)\C=C\c1occc1)=O

InChI:

InChI=1/C20H13BrO4/c21-17-9-3-1-7-15(17)20(23)25-19-10-4-2-8-16(19)18(22)12-11-14-6-5-13-24-14/h1-13H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.576 kcal/mol

Physical Properties
Molecular Weight: 397.224 g/mol	logS: -6.91953	SlogP: 5.1574	Reactive groups: 1

Topological Properties
Globularity: 0.0639447	Sterimol/B1: 2.81286	Sterimol/B2: 3.83547	Sterimol/B3: 5.13006
Sterimol/B4: 9.31009	Sterimol/L: 15.7236

Surface and Volume Properties
Accessible surface: 612.452	Positive charged surface: 269.851	Negative charged surface: 342.6	Volume: 330.5
Hydrophobic surface: 575.044	Hydrophilic surface: 37.408

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.