MMsINC Database Search


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MMsINC code: MMs00660224

Type: Ionized
Formula: C₁₉H₁₅BrNO₂-

SMILES:

Brc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C19H16BrNO2/c20-15-6-8-16(9-7-15)21-17(11-13-19(22)23)10-12-18(21)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3169 kcal/mol

Physical Properties
Molecular Weight: 369.238 g/mol	logS: -5.3577	SlogP: 3.58927	Reactive groups: 0

Topological Properties
Globularity: 0.110252	Sterimol/B1: 3.22129	Sterimol/B2: 3.87979	Sterimol/B3: 4.88883
Sterimol/B4: 7.89537	Sterimol/L: 15.0162

Surface and Volume Properties
Accessible surface: 562.28	Positive charged surface: 255.389	Negative charged surface: 306.891	Volume: 320.25
Hydrophobic surface: 468.232	Hydrophilic surface: 94.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00660223
CHEMBRIDGE-ZINC01096292