MMsINC Database Search


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MMsINC code: MMs00697369

Type: Neutral
Formula: C₂₄H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C24H18BrNO2/c25-19-13-10-18(11-14-19)24(28)26-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)27/h1-15,23,27H,(H,26,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.807 kcal/mol

Physical Properties
Molecular Weight: 432.317 g/mol	logS: -7.67313	SlogP: 5.9228	Reactive groups: 0

Topological Properties
Globularity: 0.230185	Sterimol/B1: 2.53935	Sterimol/B2: 4.52529	Sterimol/B3: 5.21519
Sterimol/B4: 8.83939	Sterimol/L: 16.9754

Surface and Volume Properties
Accessible surface: 640.206	Positive charged surface: 283.884	Negative charged surface: 347.277	Volume: 376.875
Hydrophobic surface: 590.315	Hydrophilic surface: 49.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.