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MMsINC code: MMs01852317

Type: Neutral
Formula: C₂₀H₁₈BrNO₄

SMILES:

Brc1ccccc1OC1=COc2c(ccc(O)c2CN2CCCC2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.786 kcal/mol

Physical Properties
Molecular Weight: 416.271 g/mol	logS: -5.4528	SlogP: 4.5124	Reactive groups: 1

Topological Properties
Globularity: 0.107563	Sterimol/B1: 2.28164	Sterimol/B2: 3.20984	Sterimol/B3: 5.59865
Sterimol/B4: 6.80262	Sterimol/L: 16.3954

Surface and Volume Properties
Accessible surface: 622.008	Positive charged surface: 353.022	Negative charged surface: 268.986	Volume: 346.5
Hydrophobic surface: 546.324	Hydrophilic surface: 75.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01852318
IBS-ZINC02402238