MMsINC Database Search


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

MMsINC code: MMs01384253

Type: Neutral
Formula: C₁₈H₁₅BrO₂

SMILES:

Brc1cc2c(OC(CCc3ccccc3)=C(C)C2=O)cc1

InChI:

InChI=1/C18H15BrO2/c1-12-16(9-7-13-5-3-2-4-6-13)21-17-10-8-14(19)11-15(17)18(12)20/h2-6,8,10-11H,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1292 kcal/mol

Physical Properties
Molecular Weight: 343.22 g/mol	logS: -5.59922	SlogP: 4.93097	Reactive groups: 1

Topological Properties
Globularity: 0.0215458	Sterimol/B1: 2.26346	Sterimol/B2: 2.53472	Sterimol/B3: 3.03777
Sterimol/B4: 7.05426	Sterimol/L: 17.804

Surface and Volume Properties
Accessible surface: 548.954	Positive charged surface: 252.252	Negative charged surface: 296.701	Volume: 294.375
Hydrophobic surface: 513.321	Hydrophilic surface: 35.633

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.