MMsINC Database Search


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MMsINC code: MMs00634646

Type: Neutral
Formula: C₈H₈BrNO₂

SMILES:

Brc1cc(NC(=O)C)c(O)cc1

InChI:

InChI=1/C8H8BrNO2/c1-5(11)10-7-4-6(9)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2684 kcal/mol

Physical Properties
Molecular Weight: 230.061 g/mol	logS: -2.32277	SlogP: 2.1131	Reactive groups: 0

Topological Properties
Globularity: 0.03168	Sterimol/B1: 2.3859	Sterimol/B2: 2.52978	Sterimol/B3: 4.42312
Sterimol/B4: 5.17278	Sterimol/L: 11.0447

Surface and Volume Properties
Accessible surface: 377.864	Positive charged surface: 178.759	Negative charged surface: 199.105	Volume: 172.375
Hydrophobic surface: 284.41	Hydrophilic surface: 93.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.