MMsINC Database Search


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

MMsINC code: MMs02701966

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(C)c(OC(=O)Cc2ccc(OC)cc2)c(c1)C

InChI:

InChI=1/C17H17BrO3/c1-11-8-14(18)9-12(2)17(11)21-16(19)10-13-4-6-15(20-3)7-5-13/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7123 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -5.02212	SlogP: 4.22261	Reactive groups: 0

Topological Properties
Globularity: 0.10021	Sterimol/B1: 2.30155	Sterimol/B2: 3.19275	Sterimol/B3: 5.66603
Sterimol/B4: 7.04033	Sterimol/L: 16.8674

Surface and Volume Properties
Accessible surface: 565.632	Positive charged surface: 311.99	Negative charged surface: 253.642	Volume: 299.25
Hydrophobic surface: 535.234	Hydrophilic surface: 30.398

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.