MMsINC Database Search


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MMsINC code: MMs02120927

Type: Neutral
Formula: C₁₁H₁₀BrNO₆

SMILES:

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

InChI:

InChI=1/C11H10BrNO6/c1-18-9(14)11(12,10(15)19-2)7-3-5-8(6-4-7)13(16)17/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.907 kcal/mol

Physical Properties
Molecular Weight: 332.106 g/mol	logS: -4.05854	SlogP: 1.8425	Reactive groups: 0

Topological Properties
Globularity: 0.117048	Sterimol/B1: 2.07103	Sterimol/B2: 3.06028	Sterimol/B3: 5.07616
Sterimol/B4: 7.89293	Sterimol/L: 13.3002

Surface and Volume Properties
Accessible surface: 480.841	Positive charged surface: 239.955	Negative charged surface: 240.886	Volume: 243.75
Hydrophobic surface: 283.203	Hydrophilic surface: 197.638

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.