MMsINC Database Search


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

MMsINC code: MMs01940394

Type: Neutral
Formula: C₁₉H₁₅BrO₃

SMILES:

Brc1cc(C(=O)\C=C\c2oc3c(ccc(c3)C)c2C)c(O)cc1

InChI:

InChI=1/C19H15BrO3/c1-11-3-5-14-12(2)18(23-19(14)9-11)8-7-17(22)15-10-13(20)4-6-16(15)21/h3-10,21H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.938 kcal/mol

Physical Properties
Molecular Weight: 371.23 g/mol	logS: -6.92459	SlogP: 5.41384	Reactive groups: 1

Topological Properties
Globularity: 0.0054333	Sterimol/B1: 2.41516	Sterimol/B2: 2.50688	Sterimol/B3: 3.81047
Sterimol/B4: 7.6675	Sterimol/L: 17.0092

Surface and Volume Properties
Accessible surface: 596.123	Positive charged surface: 280.393	Negative charged surface: 310.968	Volume: 315.25
Hydrophobic surface: 517.999	Hydrophilic surface: 78.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.