MMsINC Database Search


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MMsINC code: MMs00594145

Type: Neutral
Formula: C₈H₈BrNO₂

SMILES:

Brc1ccc(OCC(=O)N)cc1

InChI:

InChI=1/C8H8BrNO2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6643 kcal/mol

Physical Properties
Molecular Weight: 230.061 g/mol	logS: -2.80421	SlogP: 1.3132	Reactive groups: 0

Topological Properties
Globularity: 0.00974927	Sterimol/B1: 2.37362	Sterimol/B2: 2.37649	Sterimol/B3: 2.54029
Sterimol/B4: 5.24599	Sterimol/L: 13.5572

Surface and Volume Properties
Accessible surface: 386.193	Positive charged surface: 181.761	Negative charged surface: 204.432	Volume: 172.25
Hydrophobic surface: 265.497	Hydrophilic surface: 120.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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.