MMsINC Database Search


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

MMsINC code: MMs00712356

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1cc(ccc1)COc1ccc(cc1OC)C=O

InChI:

InChI=1/C15H13BrO3/c1-18-15-8-11(9-17)5-6-14(15)19-10-12-3-2-4-13(16)7-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.957 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.35004	SlogP: 4.1156	Reactive groups: 1

Topological Properties
Globularity: 0.0756835	Sterimol/B1: 2.47475	Sterimol/B2: 3.67902	Sterimol/B3: 4.93324
Sterimol/B4: 7.47979	Sterimol/L: 15.0967

Surface and Volume Properties
Accessible surface: 530.612	Positive charged surface: 287.653	Negative charged surface: 242.958	Volume: 267.375
Hydrophobic surface: 452.755	Hydrophilic surface: 77.857

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.