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MMsINC code: MMs00672166

Type: Neutral
Formula: C₂₀H₁₈BrNO₂

SMILES:

Brc1ccc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18BrNO2/c1-14-2-4-15(5-3-14)19-12-10-18(11-13-20(23)24)22(19)17-8-6-16(21)7-9-17/h2-10,12H,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5859 kcal/mol

Physical Properties
Molecular Weight: 384.273 g/mol	logS: -5.57117	SlogP: 5.23239	Reactive groups: 0

Topological Properties
Globularity: 0.0743219	Sterimol/B1: 2.63734	Sterimol/B2: 4.34406	Sterimol/B3: 5.34516
Sterimol/B4: 7.36255	Sterimol/L: 16.2983

Surface and Volume Properties
Accessible surface: 599.204	Positive charged surface: 295.269	Negative charged surface: 303.936	Volume: 336.625
Hydrophobic surface: 494.537	Hydrophilic surface: 104.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00672167
CHEMBRIDGE-ZINC01149562