MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00871118

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C=C(c1c2)CC)C

InChI:

InChI=1/C20H15BrO3/c1-3-12-8-18(22)24-20-11(2)19-16(9-15(12)20)17(10-23-19)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3103 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -8.73919	SlogP: 5.88312	Reactive groups: 0

Topological Properties
Globularity: 0.0670858	Sterimol/B1: 2.06199	Sterimol/B2: 2.41529	Sterimol/B3: 4.48519
Sterimol/B4: 8.94643	Sterimol/L: 16.3082

Surface and Volume Properties
Accessible surface: 578.918	Positive charged surface: 273.542	Negative charged surface: 300.296	Volume: 323
Hydrophobic surface: 489.733	Hydrophilic surface: 89.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.