MMsINC Database Search


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MMsINC code: MMs03456328

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

BrCCC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H14BrNO3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(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)=35.3065 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -2.82422	SlogP: 0.24877	Reactive groups: 1

Topological Properties
Globularity: 0.216107	Sterimol/B1: 2.51065	Sterimol/B2: 3.37041	Sterimol/B3: 3.70515
Sterimol/B4: 8.55046	Sterimol/L: 11.8354

Surface and Volume Properties
Accessible surface: 476.287	Positive charged surface: 225.103	Negative charged surface: 251.184	Volume: 245.625
Hydrophobic surface: 267.52	Hydrophilic surface: 208.767

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:

MMs03456327
PUBCHEM-ZINC05947196