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MMsINC code: MMs00024343

Type: Ionized
Formula: C₂₀H₁₁Br₂O₅-

SMILES:

BrC1=C2Oc3c(ccc(O)c3Br)C(C2C=CC1=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,15,24H,(H,25,26)/p-1/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4039 kcal/mol

Physical Properties
Molecular Weight: 491.111 g/mol	logS: -7.01303	SlogP: 3.513	Reactive groups: 1

Topological Properties
Globularity: 0.184941	Sterimol/B1: 2.40279	Sterimol/B2: 2.84474	Sterimol/B3: 6.39305
Sterimol/B4: 9.40744	Sterimol/L: 13.3253

Surface and Volume Properties
Accessible surface: 576.697	Positive charged surface: 203.565	Negative charged surface: 373.132	Volume: 353.5
Hydrophobic surface: 423.398	Hydrophilic surface: 153.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00024342
ALFAAESAR-ZINC03861529