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MMsINC code: MMs03070416

Type: Neutral
Formula: C₂₀H₂₀BrNO₃

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H20BrNO3/c1-2-3-10-25-15-8-9-18-16(11-15)17(12-19(23)24)20(22-18)13-4-6-14(21)7-5-13/h4-9,11,22H,2-3,10,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5997 kcal/mol

Physical Properties
Molecular Weight: 402.288 g/mol	logS: -6.2858	SlogP: 5.40337	Reactive groups: 0

Topological Properties
Globularity: 0.0319808	Sterimol/B1: 3.32164	Sterimol/B2: 3.74286	Sterimol/B3: 5.11641
Sterimol/B4: 5.17416	Sterimol/L: 21.3744

Surface and Volume Properties
Accessible surface: 650.892	Positive charged surface: 356.803	Negative charged surface: 290.267	Volume: 351.5
Hydrophobic surface: 511.913	Hydrophilic surface: 138.979

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070417
PUBCHEM-ZINC03752748