MMsINC Database Search


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MMsINC code: MMs03129950

Type: Neutral
Formula: C₂₄H₂₇BrO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27BrO2/c1-17-8-10-18(11-9-17)22(21-6-4-2-3-5-7-23(21)26)16-24(27)19-12-14-20(25)15-13-19/h8-15,21-22H,2-7,16H2,1H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.569 kcal/mol

Physical Properties
Molecular Weight: 427.382 g/mol	logS: -6.90774	SlogP: 6.65362	Reactive groups: 0

Topological Properties
Globularity: 0.133472	Sterimol/B1: 2.07309	Sterimol/B2: 3.04158	Sterimol/B3: 4.79104
Sterimol/B4: 10.6252	Sterimol/L: 16.7921

Surface and Volume Properties
Accessible surface: 652.946	Positive charged surface: 359.299	Negative charged surface: 293.647	Volume: 390.875
Hydrophobic surface: 613.597	Hydrophilic surface: 39.349

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

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.