MMsINC Database Search


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MMsINC code: MMs03003218

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

BrC(CCC)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H14BrNO3/c1-2-3-10(13)11(15)14-9-6-4-8(5-7-9)12(16)17/h4-7,10H,2-3H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7164 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -3.95455	SlogP: 1.9721	Reactive groups: 0

Topological Properties
Globularity: 0.0242918	Sterimol/B1: 2.32166	Sterimol/B2: 3.21148	Sterimol/B3: 4.43527
Sterimol/B4: 4.69676	Sterimol/L: 16.6314

Surface and Volume Properties
Accessible surface: 487.968	Positive charged surface: 227.541	Negative charged surface: 260.428	Volume: 245.625
Hydrophobic surface: 266.849	Hydrophilic surface: 221.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03003217
PUBCHEM-ZINC03160147