MMsINC Database Search


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

MMsINC code: MMs02908814

Type: Neutral
Formula: C₁₁H₁₂BrNO₄

SMILES:

BrC(Cc1ccc([N+](=O)[O-])cc1)(C(OC)=O)C

InChI:

InChI=1/C11H12BrNO4/c1-11(12,10(14)17-2)7-8-3-5-9(6-4-8)13(15)16/h3-6H,7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8479 kcal/mol

Physical Properties
Molecular Weight: 302.124 g/mol	logS: -4.03905	SlogP: 2.88377	Reactive groups: 0

Topological Properties
Globularity: 0.0669601	Sterimol/B1: 2.24326	Sterimol/B2: 2.9432	Sterimol/B3: 4.04606
Sterimol/B4: 5.0996	Sterimol/L: 14.7631

Surface and Volume Properties
Accessible surface: 449.042	Positive charged surface: 219.823	Negative charged surface: 229.219	Volume: 231.375
Hydrophobic surface: 266.172	Hydrophilic surface: 182.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.