MMsINC Database Search


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MMsINC code: MMs00007643

Type: Neutral
Formula: C₈H₉BrO

SMILES:

Brc1cc(ccc1)C(O)C

InChI:

InChI=1/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6141 kcal/mol

Physical Properties
Molecular Weight: 201.063 g/mol	logS: -2.5735	SlogP: 2.5979	Reactive groups: 0

Topological Properties
Globularity: 0.127166	Sterimol/B1: 2.14894	Sterimol/B2: 3.68382	Sterimol/B3: 4.00858
Sterimol/B4: 5.06335	Sterimol/L: 10.045

Surface and Volume Properties
Accessible surface: 355.46	Positive charged surface: 166.318	Negative charged surface: 189.141	Volume: 161.5
Hydrophobic surface: 287.6	Hydrophilic surface: 67.86

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.