MMsINC Database Search


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MMsINC code: MMs00023911

Type: Neutral
Formula: C₉H₈BrNO₃

SMILES:

BrCC(=O)c1cc(C(=O)N)c(O)cc1

InChI:

InChI=1/C9H8BrNO3/c10-4-8(13)5-1-2-7(12)6(3-5)9(11)14/h1-3,12H,4H2,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9265 kcal/mol

Physical Properties
Molecular Weight: 258.071 g/mol	logS: -2.67349	SlogP: 1.0687	Reactive groups: 1

Topological Properties
Globularity: 0.0152207	Sterimol/B1: 2.29617	Sterimol/B2: 2.45245	Sterimol/B3: 3.31697
Sterimol/B4: 5.21078	Sterimol/L: 12.6488

Surface and Volume Properties
Accessible surface: 395.695	Positive charged surface: 184.623	Negative charged surface: 211.072	Volume: 188.5
Hydrophobic surface: 133.572	Hydrophilic surface: 262.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.