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MMsINC code: MMs03228799

Type: Neutral
Formula: C₁₇H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C(\Nc1ccc(O)cc1)/CC

InChI:

InChI=1/C17H16BrNO2/c1-2-14(19-15-7-9-16(20)10-8-15)11-17(21)12-3-5-13(18)6-4-12/h3-11,19-20H,2H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8745 kcal/mol

Physical Properties
Molecular Weight: 346.224 g/mol	logS: -4.78953	SlogP: 4.7434	Reactive groups: 1

Topological Properties
Globularity: 0.0950601	Sterimol/B1: 2.41905	Sterimol/B2: 2.86516	Sterimol/B3: 4.79653
Sterimol/B4: 7.7608	Sterimol/L: 17.1664

Surface and Volume Properties
Accessible surface: 565.411	Positive charged surface: 282.709	Negative charged surface: 282.702	Volume: 299.5
Hydrophobic surface: 455.994	Hydrophilic surface: 109.417

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03228800
PUBCHEM-ZINC05260965