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MMsINC code: MMs01534542

Type: Neutral
Formula: C₁₈H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CCC(O)=O

InChI:

InChI=1/C18H16BrNO2/c1-11-2-8-16-15(10-11)14(7-9-17(21)22)18(20-16)12-3-5-13(19)6-4-12/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8078 kcal/mol

Physical Properties
Molecular Weight: 358.235 g/mol	logS: -5.54706	SlogP: 4.92299	Reactive groups: 0

Topological Properties
Globularity: 0.0775327	Sterimol/B1: 3.24179	Sterimol/B2: 3.47034	Sterimol/B3: 5.35261
Sterimol/B4: 6.17269	Sterimol/L: 16.4007

Surface and Volume Properties
Accessible surface: 572.31	Positive charged surface: 277.501	Negative charged surface: 290.311	Volume: 304.75
Hydrophobic surface: 451.487	Hydrophilic surface: 120.823

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01534543
ENAMINE-ZINC04206897