MMsINC Database Search


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MMsINC code: MMs02340728

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)=18.9779 kcal/mol

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

Topological Properties
Globularity: 0.0800235	Sterimol/B1: 2.98074	Sterimol/B2: 3.45536	Sterimol/B3: 3.46715
Sterimol/B4: 5.30265	Sterimol/L: 11.9688

Surface and Volume Properties
Accessible surface: 391.581	Positive charged surface: 224.503	Negative charged surface: 167.078	Volume: 181.625
Hydrophobic surface: 176.686	Hydrophilic surface: 214.895

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.