MMsINC Database Search


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MMsINC code: MMs00592128

Type: Neutral
Formula: C₁₁H₁₃BrO₃

SMILES:

Brc1cc(C)c(OC(=O)COC)c(c1)C

InChI:

InChI=1/C11H13BrO3/c1-7-4-9(12)5-8(2)11(7)15-10(13)6-14-3/h4-5H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5637 kcal/mol

Physical Properties
Molecular Weight: 273.126 g/mol	logS: -3.28501	SlogP: 2.61774	Reactive groups: 0

Topological Properties
Globularity: 0.0583625	Sterimol/B1: 2.24295	Sterimol/B2: 2.51813	Sterimol/B3: 3.6857
Sterimol/B4: 7.25855	Sterimol/L: 14.5497

Surface and Volume Properties
Accessible surface: 459.773	Positive charged surface: 258.902	Negative charged surface: 200.871	Volume: 227.375
Hydrophobic surface: 423.255	Hydrophilic surface: 36.518

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.