MMsINC Database Search


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MMsINC code: MMs03252081

Type: Neutral
Formula: C₁₄H₁₉BrO₂

SMILES:

BrC=1C(=O)C(=O)C(=CC=1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C14H19BrO2/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.524 kcal/mol

Physical Properties
Molecular Weight: 299.208 g/mol	logS: -5.69802	SlogP: 3.9147	Reactive groups: 1

Topological Properties
Globularity: 0.154206	Sterimol/B1: 2.16626	Sterimol/B2: 3.29405	Sterimol/B3: 3.9241
Sterimol/B4: 7.24143	Sterimol/L: 11.6435

Surface and Volume Properties
Accessible surface: 458.608	Positive charged surface: 243.024	Negative charged surface: 215.583	Volume: 258.25
Hydrophobic surface: 294.704	Hydrophilic surface: 163.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.