MMsINC Database Search


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MMsINC code: MMs02438652

Type: Neutral
Formula: C₁₀H₁₃FN₂O₄

SMILES:

FCC1OC(N2C=C(C)C(=O)NC2=O)CC1O

InChI:

InChI=1/C10H13FN2O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3H2,1H3,(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)=10.7179 kcal/mol

Physical Properties
Molecular Weight: 244.222 g/mol	logS: -0.81914	SlogP: -0.1126	Reactive groups: 1

Topological Properties
Globularity: 0.0685365	Sterimol/B1: 2.57422	Sterimol/B2: 2.76756	Sterimol/B3: 3.43934
Sterimol/B4: 6.41081	Sterimol/L: 12.0652

Surface and Volume Properties
Accessible surface: 427.229	Positive charged surface: 268.691	Negative charged surface: 158.538	Volume: 204.75
Hydrophobic surface: 227.868	Hydrophilic surface: 199.361

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.