MMsINC Database Search


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MMsINC code: MMs02340729

Type: Neutral
Formula: C₉H₉FN₂O₄

SMILES:

FC1=CN(C2OC(C=C2)CO)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h1-3,5,7,13H,4H2,(H,11,14,15)/t5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5457 kcal/mol

Physical Properties
Molecular Weight: 228.179 g/mol	logS: -1.17179	SlogP: -0.2686	Reactive groups: 0

Topological Properties
Globularity: 0.066664	Sterimol/B1: 2.96228	Sterimol/B2: 2.97223	Sterimol/B3: 3.34495
Sterimol/B4: 5.11804	Sterimol/L: 12.0351

Surface and Volume Properties
Accessible surface: 390.777	Positive charged surface: 227.368	Negative charged surface: 163.409	Volume: 183.125
Hydrophobic surface: 186.053	Hydrophilic surface: 204.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.