MMsINC Database Search


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MMsINC code: MMs03068362

Type: Neutral
Formula: C₁₇H₁₄BrNO₃

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C17H14BrNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.472 kcal/mol

Physical Properties
Molecular Weight: 360.207 g/mol	logS: -5.2416	SlogP: 4.23307	Reactive groups: 0

Topological Properties
Globularity: 0.0670481	Sterimol/B1: 3.84958	Sterimol/B2: 4.37738	Sterimol/B3: 4.59901
Sterimol/B4: 5.43199	Sterimol/L: 16.0578

Surface and Volume Properties
Accessible surface: 552.613	Positive charged surface: 289.855	Negative charged surface: 258.685	Volume: 297.5
Hydrophobic surface: 433.554	Hydrophilic surface: 119.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03068363
PUBCHEM-ZINC03746303