MMsINC Database Search


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MMsINC code: MMs02213091

Type: Neutral
Formula: C₁₀H₁₃FN₂O₄

SMILES:

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

InChI:

InChI=1/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3192 kcal/mol

Physical Properties
Molecular Weight: 244.222 g/mol	logS: -0.81914	SlogP: 0.3073	Reactive groups: 0

Topological Properties
Globularity: 0.114934	Sterimol/B1: 2.25859	Sterimol/B2: 3.43238	Sterimol/B3: 3.87298
Sterimol/B4: 5.32569	Sterimol/L: 12.5331

Surface and Volume Properties
Accessible surface: 428.688	Positive charged surface: 266.672	Negative charged surface: 162.016	Volume: 206.375
Hydrophobic surface: 221.556	Hydrophilic surface: 207.132

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.