MMsINC Database Search


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MMsINC code: MMs01291657

Type: Neutral
Formula: C₁₂H₁₅BrO₄

SMILES:

Brc1cc2OCCOCCOCCOc2cc1

InChI:

InChI=1/C12H15BrO4/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11/h1-2,9H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.247 kcal/mol

Physical Properties
Molecular Weight: 303.152 g/mol	logS: -3.01015	SlogP: 2.2535	Reactive groups: 0

Topological Properties
Globularity: 0.0916052	Sterimol/B1: 2.67871	Sterimol/B2: 3.20182	Sterimol/B3: 4.0018
Sterimol/B4: 5.50925	Sterimol/L: 13.0872

Surface and Volume Properties
Accessible surface: 455.386	Positive charged surface: 286.683	Negative charged surface: 168.703	Volume: 239.875
Hydrophobic surface: 425.459	Hydrophilic surface: 29.927

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.