MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03456339

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3063 kcal/mol

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

Topological Properties
Globularity: 0.215803	Sterimol/B1: 2.50922	Sterimol/B2: 3.36978	Sterimol/B3: 3.70409
Sterimol/B4: 8.54823	Sterimol/L: 11.8388

Surface and Volume Properties
Accessible surface: 470.354	Positive charged surface: 222.081	Negative charged surface: 248.273	Volume: 245.75
Hydrophobic surface: 261.822	Hydrophilic surface: 208.532

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:

MMs03456338
PUBCHEM-ZINC05947225