MMsINC Database Search


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MMsINC code: MMs01480253

Type: Neutral
Formula: C₁₄H₁₁BrO₅

SMILES:

Brc1ccccc1C(OCc1oc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H11BrO5/c1-18-14(17)12-7-6-9(20-12)8-19-13(16)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5621 kcal/mol

Physical Properties
Molecular Weight: 339.141 g/mol	logS: -4.91112	SlogP: 3.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0729867	Sterimol/B1: 2.31435	Sterimol/B2: 3.09707	Sterimol/B3: 4.86929
Sterimol/B4: 6.07724	Sterimol/L: 16.3259

Surface and Volume Properties
Accessible surface: 537.149	Positive charged surface: 290.091	Negative charged surface: 247.057	Volume: 266
Hydrophobic surface: 449.858	Hydrophilic surface: 87.291

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.