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MMsINC code: MMs00024342

Type: Neutral
Formula: C₂₀H₁₂Br₂O₅

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)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.278 kcal/mol

Physical Properties
Molecular Weight: 492.119 g/mol	logS: -6.75258	SlogP: 4.8477	Reactive groups: 1

Topological Properties
Globularity: 0.154307	Sterimol/B1: 2.1866	Sterimol/B2: 2.48462	Sterimol/B3: 5.19625
Sterimol/B4: 10.0326	Sterimol/L: 13.0868

Surface and Volume Properties
Accessible surface: 576.839	Positive charged surface: 247.215	Negative charged surface: 329.625	Volume: 349.625
Hydrophobic surface: 414.001	Hydrophilic surface: 162.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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: 0

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Ions/Tautomers related molecules

MMs00024343
ALFAAESAR-ZINC03861529