MMsINC Database Search


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

MMsINC code: MMs00895083

Type: Neutral
Formula: C₂₄H₁₈BrNO₃

SMILES:

Brc1cc(ccc1NC(=O)C=1OC(=O)c2c(cccc2)C=1c1ccc(cc1)C)C

InChI:

InChI=1/C24H18BrNO3/c1-14-7-10-16(11-8-14)21-17-5-3-4-6-18(17)24(28)29-22(21)23(27)26-20-12-9-15(2)13-19(20)25/h3-13H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.17 kcal/mol

Physical Properties
Molecular Weight: 448.316 g/mol	logS: -8.59274	SlogP: 5.45173	Reactive groups: 0

Topological Properties
Globularity: 0.0467991	Sterimol/B1: 2.02002	Sterimol/B2: 3.39921	Sterimol/B3: 3.42489
Sterimol/B4: 11.1362	Sterimol/L: 17.2652

Surface and Volume Properties
Accessible surface: 668.448	Positive charged surface: 344.569	Negative charged surface: 323.879	Volume: 385
Hydrophobic surface: 601.272	Hydrophilic surface: 67.176

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.