MMsINC Database Search


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MMsINC code: MMs00745652

Type: Neutral
Formula: C₁₇H₁₉BrO₄

SMILES:

Brc1cc(OCCOCCOc2ccccc2OC)ccc1

InChI:

InChI=1/C17H19BrO4/c1-19-16-7-2-3-8-17(16)22-12-10-20-9-11-21-15-6-4-5-14(18)13-15/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4219 kcal/mol

Physical Properties
Molecular Weight: 367.239 g/mol	logS: -4.56339	SlogP: 3.9321	Reactive groups: 0

Topological Properties
Globularity: 0.137871	Sterimol/B1: 2.38228	Sterimol/B2: 2.4423	Sterimol/B3: 6.23409
Sterimol/B4: 7.78922	Sterimol/L: 16.2733

Surface and Volume Properties
Accessible surface: 637.365	Positive charged surface: 397.3	Negative charged surface: 240.065	Volume: 318.75
Hydrophobic surface: 614.693	Hydrophilic surface: 22.672

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.