MMsINC Database Search


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MMsINC code: MMs02165219

Type: Neutral
Formula: C₁₈H₁₉BrO₂

SMILES:

Brc1cc(ccc1OC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C18H19BrO2/c1-12-5-10-16(15(19)11-12)21-17(20)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8433 kcal/mol

Physical Properties
Molecular Weight: 347.252 g/mol	logS: -7.08283	SlogP: 5.27422	Reactive groups: 0

Topological Properties
Globularity: 0.0554776	Sterimol/B1: 3.37721	Sterimol/B2: 3.42222	Sterimol/B3: 3.85513
Sterimol/B4: 4.54387	Sterimol/L: 17.2296

Surface and Volume Properties
Accessible surface: 569.978	Positive charged surface: 299.791	Negative charged surface: 270.188	Volume: 309.375
Hydrophobic surface: 492.225	Hydrophilic surface: 77.753

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.