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MMsINC code: MMs01839394

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(O)c2CN2CCOCC2)C/1=O

InChI:

InChI=1/C20H18BrNO4/c21-16-4-2-1-3-13(16)11-18-19(24)14-5-6-17(23)15(20(14)26-18)12-22-7-9-25-10-8-22/h1-6,11,23H,7-10,12H2/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.386 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.43986	SlogP: 3.8695	Reactive groups: 1

Topological Properties
Globularity: 0.1223	Sterimol/B1: 2.29233	Sterimol/B2: 4.36111	Sterimol/B3: 5.18228
Sterimol/B4: 7.87155	Sterimol/L: 13.899

Surface and Volume Properties
Accessible surface: 588.12	Positive charged surface: 339.322	Negative charged surface: 248.798	Volume: 344.625
Hydrophobic surface: 485.262	Hydrophilic surface: 102.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01839395
IBS-ZINC02347800