MMsINC Database Search


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MMsINC code: MMs02846840

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

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

InChI:

InChI=1/C10H12BrNO2/c1-3-12-10(14)8-5-7(11)4-6(2)9(8)13/h4-5,13H,3H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9242 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.74713	SlogP: 2.21282	Reactive groups: 0

Topological Properties
Globularity: 0.0213814	Sterimol/B1: 2.39912	Sterimol/B2: 2.61253	Sterimol/B3: 4.14957
Sterimol/B4: 5.81322	Sterimol/L: 13.2718

Surface and Volume Properties
Accessible surface: 437.917	Positive charged surface: 234.656	Negative charged surface: 203.261	Volume: 210
Hydrophobic surface: 341.567	Hydrophilic surface: 96.35

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.