MMsINC Database Search


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

MMsINC code: MMs00996673

Type: Neutral
Formula: C₁₉H₁₇BrO₃

SMILES:

Brc1ccc(cc1)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C19H17BrO3/c1-2-3-14-10-19(21)23-18-11-16(8-9-17(14)18)22-12-13-4-6-15(20)7-5-13/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5151 kcal/mol

Physical Properties
Molecular Weight: 373.246 g/mol	logS: -7.04051	SlogP: 5.397	Reactive groups: 0

Topological Properties
Globularity: 0.0456345	Sterimol/B1: 2.08382	Sterimol/B2: 3.50545	Sterimol/B3: 3.81015
Sterimol/B4: 8.40126	Sterimol/L: 18.8033

Surface and Volume Properties
Accessible surface: 599.974	Positive charged surface: 301.079	Negative charged surface: 298.895	Volume: 321.375
Hydrophobic surface: 499.341	Hydrophilic surface: 100.633

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.