MMsINC Database Search


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MMsINC code: MMs02441297

Type: Neutral
Formula: C₁₉H₁₉BrO

SMILES:

BrC1(CC(c2c(cccc2)C1=O)(C)C)Cc1ccccc1

InChI:

InChI=1/C19H19BrO/c1-18(2)13-19(20,12-14-8-4-3-5-9-14)17(21)15-10-6-7-11-16(15)18/h3-11H,12-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.114 kcal/mol

Physical Properties
Molecular Weight: 343.264 g/mol	logS: -6.02877	SlogP: 5.34687	Reactive groups: 0

Topological Properties
Globularity: 0.11738	Sterimol/B1: 2.42561	Sterimol/B2: 2.55617	Sterimol/B3: 4.94017
Sterimol/B4: 7.39155	Sterimol/L: 13.5381

Surface and Volume Properties
Accessible surface: 499.931	Positive charged surface: 279.541	Negative charged surface: 220.389	Volume: 299.75
Hydrophobic surface: 421.315	Hydrophilic surface: 78.616

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.