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MMsINC code: MMs03765724

Type: Tautomer
Formula: C₁₆H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C(/Nc1cc(O)ccc1)\C

InChI:

InChI=1/C16H14BrNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2531 kcal/mol

Physical Properties
Molecular Weight: 332.197 g/mol	logS: -4.58776	SlogP: 4.3533	Reactive groups: 1

Topological Properties
Globularity: 0.0991552	Sterimol/B1: 2.10027	Sterimol/B2: 2.29924	Sterimol/B3: 5.66217
Sterimol/B4: 5.8666	Sterimol/L: 16.7371

Surface and Volume Properties
Accessible surface: 536.405	Positive charged surface: 252.781	Negative charged surface: 283.624	Volume: 279.375
Hydrophobic surface: 443.164	Hydrophilic surface: 93.241

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

search links for this molecule:

Parent related molecule:

MMs03765723
PUBCHEM-ZINC06492572