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MMsINC code: MMs03068153

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C20H20BrNO2/c1-2-3-6-13-9-10-18-15(11-13)16(12-19(23)24)20(22-18)14-7-4-5-8-17(14)21/h4-5,7-11,22H,2-3,6,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4119 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -7.2108	SlogP: 5.56704	Reactive groups: 0

Topological Properties
Globularity: 0.0737024	Sterimol/B1: 2.92758	Sterimol/B2: 4.70153	Sterimol/B3: 5.94472
Sterimol/B4: 6.20814	Sterimol/L: 17.9502

Surface and Volume Properties
Accessible surface: 606.618	Positive charged surface: 348.137	Negative charged surface: 257.105	Volume: 341.125
Hydrophobic surface: 479.325	Hydrophilic surface: 127.293

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03068154
PUBCHEM-ZINC03746008