MMsINC Database Search


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MMsINC code: MMs02481891

Type: Neutral
Formula: C₁₀H₁₃FN₂O₄

SMILES:

FC1=CN(C2CC(CC2O)CO)C(=O)NC1=O

InChI:

InChI=1/C10H13FN2O4/c11-6-3-13(10(17)12-9(6)16)7-1-5(4-14)2-8(7)15/h3,5,7-8,14-15H,1-2,4H2,(H,12,16,17)/t5-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3772 kcal/mol

Physical Properties
Molecular Weight: 244.222 g/mol	logS: -0.91993	SlogP: -0.4102	Reactive groups: 0

Topological Properties
Globularity: 0.15968	Sterimol/B1: 2.82221	Sterimol/B2: 3.81331	Sterimol/B3: 3.9566
Sterimol/B4: 4.1279	Sterimol/L: 13.0139

Surface and Volume Properties
Accessible surface: 414.729	Positive charged surface: 267.183	Negative charged surface: 147.546	Volume: 201.875
Hydrophobic surface: 218.281	Hydrophilic surface: 196.448

Pharmacophoric Properties
Hydrogen bond donors: 3	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.