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MMsINC code: MMs01874684

Type: Neutral
Formula: C₁₈H₁₃BrO₆

SMILES:

Brc1ccc(OC=2C(=O)c3c(OC=2C)cc(OCC(O)=O)cc3)cc1

InChI:

InChI=1/C18H13BrO6/c1-10-18(25-12-4-2-11(19)3-5-12)17(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9595 kcal/mol

Physical Properties
Molecular Weight: 405.2 g/mol	logS: -5.7433	SlogP: 3.7981	Reactive groups: 1

Topological Properties
Globularity: 0.0599097	Sterimol/B1: 2.45266	Sterimol/B2: 3.95805	Sterimol/B3: 4.21282
Sterimol/B4: 7.36112	Sterimol/L: 18.9329

Surface and Volume Properties
Accessible surface: 600.267	Positive charged surface: 281.233	Negative charged surface: 319.034	Volume: 318.375
Hydrophobic surface: 455.459	Hydrophilic surface: 144.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01874685
IBS-ZINC04025269