MMsINC Database Search


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MMsINC code: MMs00422541

Type: Neutral
Formula: C₁₄H₁₁BrO₅

SMILES:

Brc1cc(ccc1OC(=O)c1occc1)C(OCC)=O

InChI:

InChI=1/C14H11BrO5/c1-2-18-13(16)9-5-6-11(10(15)8-9)20-14(17)12-4-3-7-19-12/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6733 kcal/mol

Physical Properties
Molecular Weight: 339.141 g/mol	logS: -5.04984	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.0309201	Sterimol/B1: 3.00631	Sterimol/B2: 3.25914	Sterimol/B3: 3.53197
Sterimol/B4: 5.74293	Sterimol/L: 17.7388

Surface and Volume Properties
Accessible surface: 535.968	Positive charged surface: 253.791	Negative charged surface: 282.177	Volume: 266.25
Hydrophobic surface: 432.468	Hydrophilic surface: 103.5

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.