MMsINC Database Search


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

MMsINC code: MMs02291559

Type: Neutral
Formula: C₁₁H₁₁Br₂NO₄

SMILES:

BrC(C(Br)C(OCC)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11Br2NO4/c1-2-18-11(15)10(13)9(12)7-3-5-8(6-4-7)14(16)17/h3-6,9-10H,2H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9786 kcal/mol

Physical Properties
Molecular Weight: 381.02 g/mol	logS: -5.07111	SlogP: 3.8728	Reactive groups: 1

Topological Properties
Globularity: 0.0578133	Sterimol/B1: 2.53259	Sterimol/B2: 2.93244	Sterimol/B3: 5.07946
Sterimol/B4: 5.17702	Sterimol/L: 15.9384

Surface and Volume Properties
Accessible surface: 500.393	Positive charged surface: 200.451	Negative charged surface: 299.942	Volume: 256.5
Hydrophobic surface: 244.545	Hydrophilic surface: 255.848

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

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: no related molecules available.