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MMsINC code: MMs02313475

Type: Neutral
Formula: C₁₃H₁₇BrO₄

SMILES:

Brc1cc(cc(OC)c1OC)CCCCC(O)=O

InChI:

InChI=1/C13H17BrO4/c1-17-11-8-9(5-3-4-6-12(15)16)7-10(14)13(11)18-2/h7-8H,3-6H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3778 kcal/mol

Physical Properties
Molecular Weight: 317.179 g/mol	logS: -3.51926	SlogP: 3.26367	Reactive groups: 0

Topological Properties
Globularity: 0.0447897	Sterimol/B1: 2.30351	Sterimol/B2: 2.77045	Sterimol/B3: 3.28341
Sterimol/B4: 8.62731	Sterimol/L: 16.7725

Surface and Volume Properties
Accessible surface: 530.291	Positive charged surface: 350.19	Negative charged surface: 180.1	Volume: 266.5
Hydrophobic surface: 417.942	Hydrophilic surface: 112.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02313476
NCID-ZINC01678802