MMsINC Database Search


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MMsINC code: MMs02862324

Type: Neutral
Formula: C₁₀H₁₀FNO₄

SMILES:

FCCOC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10FNO4/c11-5-6-16-10(13)7-8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.341 kcal/mol

Physical Properties
Molecular Weight: 227.191 g/mol	logS: -2.942	SlogP: 1.64997	Reactive groups: 1

Topological Properties
Globularity: 0.067318	Sterimol/B1: 2.42143	Sterimol/B2: 2.933	Sterimol/B3: 3.34077
Sterimol/B4: 4.81992	Sterimol/L: 14.5367

Surface and Volume Properties
Accessible surface: 432.423	Positive charged surface: 233.497	Negative charged surface: 198.926	Volume: 194.375
Hydrophobic surface: 280.009	Hydrophilic surface: 152.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.