MMsINC Database Search


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MMsINC code: MMs01755588

Type: Neutral
Formula: C₂₂H₂₃BrO₂

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23BrO2/c1-15-6-8-16(9-7-15)20(19-4-2-3-5-21(19)24)14-22(25)17-10-12-18(23)13-11-17/h6-13,19-20H,2-5,14H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0296 kcal/mol

Physical Properties
Molecular Weight: 399.328 g/mol	logS: -5.8773	SlogP: 5.87342	Reactive groups: 0

Topological Properties
Globularity: 0.125427	Sterimol/B1: 2.0401	Sterimol/B2: 3.21862	Sterimol/B3: 4.42612
Sterimol/B4: 10.9605	Sterimol/L: 16.3835

Surface and Volume Properties
Accessible surface: 628.406	Positive charged surface: 344.497	Negative charged surface: 283.909	Volume: 360.75
Hydrophobic surface: 588.427	Hydrophilic surface: 39.979

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.