MMsINC Database Search


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MMsINC code: MMs02373093

Type: Neutral
Formula: C₁₀H₁₃BrO₄

SMILES:

Brc1c(OC)c(OC)c(OC)cc1CO

InChI:

InChI=1/C10H13BrO4/c1-13-7-4-6(5-12)8(11)10(15-3)9(7)14-2/h4,12H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3295 kcal/mol

Physical Properties
Molecular Weight: 277.114 g/mol	logS: -2.39743	SlogP: 2.2336	Reactive groups: 0

Topological Properties
Globularity: 0.111594	Sterimol/B1: 2.45306	Sterimol/B2: 2.55229	Sterimol/B3: 3.76704
Sterimol/B4: 8.49989	Sterimol/L: 11.2445

Surface and Volume Properties
Accessible surface: 440.308	Positive charged surface: 326.511	Negative charged surface: 113.796	Volume: 219.5
Hydrophobic surface: 370.278	Hydrophilic surface: 70.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.