MMsINC Database Search


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MMsINC code: MMs00528929

Type: Neutral
Formula: C₇H₉FN₂O₄

SMILES:

FC1=CN(COCCO)C(=O)NC1=O

InChI:

InChI=1/C7H9FN2O4/c8-5-3-10(4-14-2-1-11)7(13)9-6(5)12/h3,11H,1-2,4H2,(H,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.69683 kcal/mol

Physical Properties
Molecular Weight: 204.157 g/mol	logS: -0.3419	SlogP: -0.5756	Reactive groups: 0

Topological Properties
Globularity: 0.207564	Sterimol/B1: 2.46088	Sterimol/B2: 3.10849	Sterimol/B3: 4.16271
Sterimol/B4: 4.76168	Sterimol/L: 11.215

Surface and Volume Properties
Accessible surface: 376.868	Positive charged surface: 239.718	Negative charged surface: 137.15	Volume: 163.25
Hydrophobic surface: 185.601	Hydrophilic surface: 191.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.