MMsINC Database Search


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MMsINC code: MMs03069080

Type: Ionized
Formula: C₁₃H₁₃BrNO₂-

SMILES:

Brc1cc(cc2c1[nH]c(C)c2CC(=O)[O-])CC

InChI:

InChI=1/C13H14BrNO2/c1-3-8-4-10-9(6-12(16)17)7(2)15-13(10)11(14)5-8/h4-5,15H,3,6H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4425 kcal/mol

Physical Properties
Molecular Weight: 295.156 g/mol	logS: -4.35902	SlogP: 2.09356	Reactive groups: 0

Topological Properties
Globularity: 0.0726544	Sterimol/B1: 2.18039	Sterimol/B2: 4.23243	Sterimol/B3: 4.4303
Sterimol/B4: 6.91059	Sterimol/L: 12.5259

Surface and Volume Properties
Accessible surface: 474.454	Positive charged surface: 221.438	Negative charged surface: 248.126	Volume: 242.5
Hydrophobic surface: 352.794	Hydrophilic surface: 121.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03069079
PUBCHEM-ZINC03748637