MMsINC Database Search


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MMsINC code: MMs00501017

Type: Neutral
Formula: C₉H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1952 kcal/mol

Physical Properties
Molecular Weight: 244.088 g/mol	logS: -2.01795	SlogP: 2.0191	Reactive groups: 0

Topological Properties
Globularity: 0.106343	Sterimol/B1: 2.40469	Sterimol/B2: 2.95348	Sterimol/B3: 3.52248
Sterimol/B4: 4.75881	Sterimol/L: 13.5919

Surface and Volume Properties
Accessible surface: 397.013	Positive charged surface: 184.006	Negative charged surface: 213.007	Volume: 188.625
Hydrophobic surface: 260.746	Hydrophilic surface: 136.267

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.