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MMsINC code: MMs01833588

Type: Neutral
Formula: C₁₃H₁₆BrNO₄

SMILES:

Brc1cc(C(=O)NCCCCCC(O)=O)c(O)cc1

InChI:

InChI=1/C13H16BrNO4/c14-9-5-6-11(16)10(8-9)13(19)15-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,15,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4378 kcal/mol

Physical Properties
Molecular Weight: 330.178 g/mol	logS: -2.74252	SlogP: 2.5295	Reactive groups: 0

Topological Properties
Globularity: 0.0126567	Sterimol/B1: 2.43051	Sterimol/B2: 2.4461	Sterimol/B3: 4.76975
Sterimol/B4: 5.19327	Sterimol/L: 17.9469

Surface and Volume Properties
Accessible surface: 546.711	Positive charged surface: 306.886	Negative charged surface: 239.824	Volume: 269.375
Hydrophobic surface: 366.104	Hydrophilic surface: 180.607

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01833589
IBS-ZINC02328034