MMsINC Database Search


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

MMsINC code: MMs03456327

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7175 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -2.56377	SlogP: 1.58347	Reactive groups: 1

Topological Properties
Globularity: 0.152802	Sterimol/B1: 3.11537	Sterimol/B2: 3.17022	Sterimol/B3: 3.72454
Sterimol/B4: 8.21078	Sterimol/L: 12.7348

Surface and Volume Properties
Accessible surface: 491.422	Positive charged surface: 242.915	Negative charged surface: 248.507	Volume: 245.625
Hydrophobic surface: 278.725	Hydrophilic surface: 212.697

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03456328
PUBCHEM-ZINC05947196