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MMsINC code: MMs02287649

Type: Neutral
Formula: C₁₁H₁₅FN₂O₄

SMILES:

FC1CC(OC1CO)N1C=C(C)C(OC)=NC1=O

InChI:

InChI=1/C11H15FN2O4/c1-6-4-14(11(16)13-10(6)17-2)9-3-7(12)8(5-15)18-9/h4,7-9,15H,3,5H2,1-2H3/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3188 kcal/mol

Physical Properties
Molecular Weight: 258.249 g/mol	logS: -1.14951	SlogP: 1.236	Reactive groups: 0

Topological Properties
Globularity: 0.0998372	Sterimol/B1: 2.1784	Sterimol/B2: 3.58342	Sterimol/B3: 4.25451
Sterimol/B4: 6.09478	Sterimol/L: 13.9305

Surface and Volume Properties
Accessible surface: 467.08	Positive charged surface: 327.517	Negative charged surface: 139.563	Volume: 228.5
Hydrophobic surface: 312.548	Hydrophilic surface: 154.532

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.