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MMsINC code: MMs02900414

Type: Neutral
Formula: C₁₂H₁₂BrNO₂

SMILES:

Brc1cc2c([nH]cc2CCCC(O)=O)cc1

InChI:

InChI=1/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0579 kcal/mol

Physical Properties
Molecular Weight: 282.137 g/mol	logS: -2.87973	SlogP: 3.33767	Reactive groups: 0

Topological Properties
Globularity: 0.0734505	Sterimol/B1: 3.24552	Sterimol/B2: 3.58687	Sterimol/B3: 4.76187
Sterimol/B4: 5.82221	Sterimol/L: 13.5684

Surface and Volume Properties
Accessible surface: 466.089	Positive charged surface: 233.204	Negative charged surface: 228.163	Volume: 228.625
Hydrophobic surface: 320.177	Hydrophilic surface: 145.912

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02900415
PUBCHEM-ZINC02555651