MMsINC Database Search


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MMsINC code: MMs00456587

Type: Neutral
Formula: C₉H₁₁FN₂O₄

SMILES:

FC1CC(OC1CO)N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11FN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1137 kcal/mol

Physical Properties
Molecular Weight: 230.195 g/mol	logS: -0.80219	SlogP: -0.0828	Reactive groups: 0

Topological Properties
Globularity: 0.122481	Sterimol/B1: 2.54475	Sterimol/B2: 3.54779	Sterimol/B3: 3.89972
Sterimol/B4: 4.15921	Sterimol/L: 12.2399

Surface and Volume Properties
Accessible surface: 400.853	Positive charged surface: 243.245	Negative charged surface: 157.607	Volume: 189.875
Hydrophobic surface: 193.482	Hydrophilic surface: 207.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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.