MMsINC Database Search


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MMsINC code: MMs00533750

Type: Neutral
Formula: C₁₃H₁₃BrO₃

SMILES:

BrC#CCCC(OCCOc1ccccc1)=O

InChI:

InChI=1/C13H13BrO3/c14-9-5-4-8-13(15)17-11-10-16-12-6-2-1-3-7-12/h1-3,6-7H,4,8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7276 kcal/mol

Physical Properties
Molecular Weight: 297.148 g/mol	logS: -3.685	SlogP: 2.74461	Reactive groups: 1

Topological Properties
Globularity: 0.0401558	Sterimol/B1: 3.03928	Sterimol/B2: 3.33466	Sterimol/B3: 4.12482
Sterimol/B4: 5.20626	Sterimol/L: 17.9051

Surface and Volume Properties
Accessible surface: 544.812	Positive charged surface: 290.442	Negative charged surface: 254.37	Volume: 251.375
Hydrophobic surface: 483.71	Hydrophilic surface: 61.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.