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MMsINC code: MMs00745074

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C12H14BrNO3/c1-2-3-4-11(15)14-10-6-5-8(13)7-9(10)12(16)17/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.399 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -3.88633	SlogP: 3.276	Reactive groups: 0

Topological Properties
Globularity: 0.0222021	Sterimol/B1: 2.55137	Sterimol/B2: 3.15889	Sterimol/B3: 4.38566
Sterimol/B4: 5.35505	Sterimol/L: 15.9195

Surface and Volume Properties
Accessible surface: 491.282	Positive charged surface: 272.276	Negative charged surface: 219.006	Volume: 243.5
Hydrophobic surface: 350.839	Hydrophilic surface: 140.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00745075
CHEMBRIDGE-ZINC02983338