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MMsINC code: MMs02363995

Type: Neutral
Formula: C₂₀H₁₉BrO

SMILES:

BrC(C1=CC(c2c(cccc2)C1=O)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H19BrO/c1-13-8-10-14(11-9-13)18(21)16-12-20(2,3)17-7-5-4-6-15(17)19(16)22/h4-12,18H,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5029 kcal/mol

Physical Properties
Molecular Weight: 355.275 g/mol	logS: -7.06831	SlogP: 5.62702	Reactive groups: 1

Topological Properties
Globularity: 0.182368	Sterimol/B1: 2.45662	Sterimol/B2: 4.84644	Sterimol/B3: 5.54506
Sterimol/B4: 6.46218	Sterimol/L: 13.7312

Surface and Volume Properties
Accessible surface: 554.74	Positive charged surface: 285.115	Negative charged surface: 269.625	Volume: 320.5
Hydrophobic surface: 423.722	Hydrophilic surface: 131.018

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