MMsINC Database Search


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MMsINC code: MMs02616924

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1ccccc1CC(N)C(O)=O

InChI:

InChI=1/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.322 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.1975	SlogP: 1.40347	Reactive groups: 0

Topological Properties
Globularity: 0.0910271	Sterimol/B1: 2.40275	Sterimol/B2: 2.81617	Sterimol/B3: 3.36579
Sterimol/B4: 6.11631	Sterimol/L: 11.7727

Surface and Volume Properties
Accessible surface: 387.868	Positive charged surface: 189.238	Negative charged surface: 198.63	Volume: 189.375
Hydrophobic surface: 253.316	Hydrophilic surface: 134.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.