MMsINC Database Search


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MMsINC code: MMs02308994

Type: Neutral
Formula: C₈H₈BrNO

SMILES:

BrCC(=O)Nc1ccccc1

InChI:

InChI=1/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4576 kcal/mol

Physical Properties
Molecular Weight: 214.062 g/mol	logS: -2.6805	SlogP: 2.02	Reactive groups: 1

Topological Properties
Globularity: 0.0292119	Sterimol/B1: 2.6461	Sterimol/B2: 2.84759	Sterimol/B3: 3.50025
Sterimol/B4: 4.18858	Sterimol/L: 12.2308

Surface and Volume Properties
Accessible surface: 367.923	Positive charged surface: 172.421	Negative charged surface: 195.502	Volume: 167
Hydrophobic surface: 231.831	Hydrophilic surface: 136.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.