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MMsINC code: MMs00669581

Type: Neutral
Formula: C₂₀H₁₈BrNO₂

SMILES:

Brc1cc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0673 kcal/mol

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

Topological Properties
Globularity: 0.0779188	Sterimol/B1: 3.44762	Sterimol/B2: 4.44682	Sterimol/B3: 5.38857
Sterimol/B4: 5.81634	Sterimol/L: 16.3026

Surface and Volume Properties
Accessible surface: 592.906	Positive charged surface: 292.533	Negative charged surface: 300.374	Volume: 337.375
Hydrophobic surface: 491.032	Hydrophilic surface: 101.874

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

MMs00669582
CHEMBRIDGE-ZINC01140326