MMsINC Database Search


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MMsINC code: MMs02874552

Type: Neutral
Formula: C₂₃H₂₁BrO₂

SMILES:

Brc1cc(C(C)C)c(OC(=O)c2ccc(cc2)-c2ccccc2)cc1C

InChI:

InChI=1/C23H21BrO2/c1-15(2)20-14-21(24)16(3)13-22(20)26-23(25)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.54 kcal/mol

Physical Properties
Molecular Weight: 409.323 g/mol	logS: -8.36709	SlogP: 6.76712	Reactive groups: 0

Topological Properties
Globularity: 0.0737884	Sterimol/B1: 2.20621	Sterimol/B2: 3.72583	Sterimol/B3: 4.1584
Sterimol/B4: 8.25509	Sterimol/L: 19.9

Surface and Volume Properties
Accessible surface: 650.55	Positive charged surface: 313.228	Negative charged surface: 327.308	Volume: 373.125
Hydrophobic surface: 588.866	Hydrophilic surface: 61.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.