MMsINC Database Search


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MMsINC code: MMs03102103

Type: Neutral
Formula: C₈H₈BrNO₂

SMILES:

Brc1cc(C(=O)N)c(O)c(c1)C

InChI:

InChI=1/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5737 kcal/mol

Physical Properties
Molecular Weight: 230.061 g/mol	logS: -2.52591	SlogP: 1.56202	Reactive groups: 0

Topological Properties
Globularity: 0.0214125	Sterimol/B1: 2.09732	Sterimol/B2: 2.50279	Sterimol/B3: 3.21572
Sterimol/B4: 6.73948	Sterimol/L: 10.5221

Surface and Volume Properties
Accessible surface: 367.592	Positive charged surface: 175.14	Negative charged surface: 192.453	Volume: 169.125
Hydrophobic surface: 233.788	Hydrophilic surface: 133.804

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.