MMsINC Database Search


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MMsINC code: MMs02495207

Type: Neutral
Formula: C₉H₉FN₂O₅

SMILES:

FC1=CN(C2OC3COC2C3O)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O5/c10-3-1-12(9(15)11-7(3)14)8-6-5(13)4(17-8)2-16-6/h1,4-6,8,13H,2H2,(H,11,14,15)/t4-,5+,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.491 kcal/mol

Physical Properties
Molecular Weight: 244.178 g/mol	logS: -0.95745	SlogP: -1.0574	Reactive groups: 0

Topological Properties
Globularity: 0.11631	Sterimol/B1: 2.65819	Sterimol/B2: 2.96699	Sterimol/B3: 3.76983
Sterimol/B4: 5.1448	Sterimol/L: 12.2434

Surface and Volume Properties
Accessible surface: 376.563	Positive charged surface: 235.922	Negative charged surface: 140.641	Volume: 184.375
Hydrophobic surface: 179.604	Hydrophilic surface: 196.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.