MMsINC Database Search


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MMsINC code: MMs02616577

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

Brc1ccccc1CC(N)CC(O)=O

InChI:

InChI=1/C10H12BrNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3341 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.07942	SlogP: 1.79357	Reactive groups: 0

Topological Properties
Globularity: 0.0982861	Sterimol/B1: 2.50584	Sterimol/B2: 3.13816	Sterimol/B3: 3.67492
Sterimol/B4: 6.07805	Sterimol/L: 13.0837

Surface and Volume Properties
Accessible surface: 409.61	Positive charged surface: 206.517	Negative charged surface: 203.094	Volume: 201.75
Hydrophobic surface: 289.896	Hydrophilic surface: 119.714

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.