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MMsINC code: MMs02665231

Type: Neutral
Formula: C₁₂H₁₃BrO

SMILES:

BrC1(CC12CC2)C(O)c1ccccc1

InChI:

InChI=1/C12H13BrO/c13-12(8-11(12)6-7-11)10(14)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7415 kcal/mol

Physical Properties
Molecular Weight: 253.139 g/mol	logS: -3.10331	SlogP: 3.553	Reactive groups: 0

Topological Properties
Globularity: 0.109547	Sterimol/B1: 3.58249	Sterimol/B2: 3.65012	Sterimol/B3: 3.76639
Sterimol/B4: 3.80663	Sterimol/L: 12.5356

Surface and Volume Properties
Accessible surface: 415.006	Positive charged surface: 215.915	Negative charged surface: 199.092	Volume: 217.125
Hydrophobic surface: 333.673	Hydrophilic surface: 81.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.