MMsINC Database Search


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MMsINC code: MMs02627932

Type: Neutral
Formula: C₇H₉FN₂O₄

SMILES:

FC1=CN(CC(O)CO)C(=O)NC1=O

InChI:

InChI=1/C7H9FN2O4/c8-5-2-10(1-4(12)3-11)7(14)9-6(5)13/h2,4,11-12H,1,3H2,(H,9,13,14)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8673 kcal/mol

Physical Properties
Molecular Weight: 204.157 g/mol	logS: -0.29122	SlogP: -1.1888	Reactive groups: 0

Topological Properties
Globularity: 0.0794497	Sterimol/B1: 2.60804	Sterimol/B2: 2.79357	Sterimol/B3: 3.07132
Sterimol/B4: 5.13002	Sterimol/L: 12.3596

Surface and Volume Properties
Accessible surface: 361.61	Positive charged surface: 219.764	Negative charged surface: 141.846	Volume: 162.25
Hydrophobic surface: 162.77	Hydrophilic surface: 198.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.