MMsINC Database Search


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MMsINC code: MMs02257501

Type: Neutral
Formula: C₁₃H₁₇BrO₅

SMILES:

BrCCCOC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C13H17BrO5/c1-16-10-7-9(13(15)19-6-4-5-14)8-11(17-2)12(10)18-3/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4744 kcal/mol

Physical Properties
Molecular Weight: 333.178 g/mol	logS: -3.21305	SlogP: 2.6542	Reactive groups: 1

Topological Properties
Globularity: 0.0302901	Sterimol/B1: 2.05385	Sterimol/B2: 2.50939	Sterimol/B3: 3.03686
Sterimol/B4: 9.21605	Sterimol/L: 16.7268

Surface and Volume Properties
Accessible surface: 564.507	Positive charged surface: 399.988	Negative charged surface: 164.52	Volume: 277.5
Hydrophobic surface: 411.051	Hydrophilic surface: 153.456

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