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MMsINC code: MMs03175633

Type: Neutral
Formula: C₁₆H₂₀BrNO₃

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C16H20BrNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0281 kcal/mol

Physical Properties
Molecular Weight: 354.244 g/mol	logS: -5.84517	SlogP: 4.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0251437	Sterimol/B1: 2.55625	Sterimol/B2: 2.93282	Sterimol/B3: 3.08113
Sterimol/B4: 7.28646	Sterimol/L: 17.7839

Surface and Volume Properties
Accessible surface: 563.279	Positive charged surface: 338.596	Negative charged surface: 224.684	Volume: 302.375
Hydrophobic surface: 445.936	Hydrophilic surface: 117.343

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

MMs03175634
PUBCHEM-ZINC04824066