MMsINC Database Search


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MMsINC code: MMs00620104

Type: Neutral
Formula: C₁₁H₁₁BrO₄

SMILES:

Brc1cc(ccc1OCC(OCC)=O)C=O

InChI:

InChI=1/C11H11BrO4/c1-2-15-11(14)7-16-10-4-3-8(6-13)5-9(10)12/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3337 kcal/mol

Physical Properties
Molecular Weight: 287.109 g/mol	logS: -3.26714	SlogP: 2.2035	Reactive groups: 1

Topological Properties
Globularity: 0.0112828	Sterimol/B1: 2.37652	Sterimol/B2: 2.3766	Sterimol/B3: 3.11117
Sterimol/B4: 6.14384	Sterimol/L: 16.2995

Surface and Volume Properties
Accessible surface: 480.085	Positive charged surface: 263.424	Negative charged surface: 216.66	Volume: 224
Hydrophobic surface: 351.062	Hydrophilic surface: 129.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.