MMsINC Database Search


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MMsINC code: MMs01552452

Type: Neutral
Formula: C₁₇H₁₅BrO₆

SMILES:

Brc1cc(C(OCC(=O)c2cc(OC)c(OC)cc2)=O)c(O)cc1

InChI:

InChI=1/C17H15BrO6/c1-22-15-6-3-10(7-16(15)23-2)14(20)9-24-17(21)12-8-11(18)4-5-13(12)19/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.819 kcal/mol

Physical Properties
Molecular Weight: 395.205 g/mol	logS: -4.69506	SlogP: 3.2116	Reactive groups: 0

Topological Properties
Globularity: 0.00645592	Sterimol/B1: 2.07393	Sterimol/B2: 2.39086	Sterimol/B3: 2.46724
Sterimol/B4: 7.82711	Sterimol/L: 18.2007

Surface and Volume Properties
Accessible surface: 620.755	Positive charged surface: 365.404	Negative charged surface: 255.351	Volume: 316.375
Hydrophobic surface: 491.736	Hydrophilic surface: 129.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.