MMsINC Database Search


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MMsINC code: MMs02333429

Type: Neutral
Formula: C₉H₉FN₂O₄

SMILES:

FC1=CN(C2OC3C(OC3)C2)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O4/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(16-7)3-15-5/h2,5-7H,1,3H2,(H,11,13,14)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9776 kcal/mol

Physical Properties
Molecular Weight: 228.179 g/mol	logS: -1.36176	SlogP: -0.0282	Reactive groups: 0

Topological Properties
Globularity: 0.107333	Sterimol/B1: 2.53973	Sterimol/B2: 3.03277	Sterimol/B3: 3.55346
Sterimol/B4: 4.9402	Sterimol/L: 12.3772

Surface and Volume Properties
Accessible surface: 377.913	Positive charged surface: 160.069	Negative charged surface: 137.431	Volume: 179.125
Hydrophobic surface: 212.436	Hydrophilic surface: 165.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.