MMsINC Database Search


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MMsINC code: MMs02415999

Type: Neutral
Formula: C₁₃H₉BrO

SMILES:

Brc1cc-2c(cc1)C(O)c1c-2cccc1

InChI:

InChI=1/C13H9BrO/c14-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(11)15/h1-7,13,15H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4173 kcal/mol

Physical Properties
Molecular Weight: 261.118 g/mol	logS: -4.79507	SlogP: 3.6067	Reactive groups: 0

Topological Properties
Globularity: 0.0205462	Sterimol/B1: 2.64332	Sterimol/B2: 2.66803	Sterimol/B3: 3.47456
Sterimol/B4: 5.86526	Sterimol/L: 12.4804

Surface and Volume Properties
Accessible surface: 414.661	Positive charged surface: 170.767	Negative charged surface: 232.491	Volume: 212.25
Hydrophobic surface: 371.622	Hydrophilic surface: 43.039

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

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Ions/Tautomers related molecules: no related molecules available.