MMsINC Database Search


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MMsINC code: MMs02494335

Type: Neutral
Formula: C₉H₉FN₂O₅

SMILES:

FC1=CN(C2OC(C3OC23)CO)C(=O)NC1=O

InChI:

InChI=1/C9H9FN2O5/c10-3-1-12(9(15)11-7(3)14)8-6-5(17-6)4(2-13)16-8/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)=32.3862 kcal/mol

Physical Properties
Molecular Weight: 244.178 g/mol	logS: -0.95745	SlogP: -1.0574	Reactive groups: 1

Topological Properties
Globularity: 0.0676416	Sterimol/B1: 3.04742	Sterimol/B2: 3.13168	Sterimol/B3: 3.27489
Sterimol/B4: 5.63096	Sterimol/L: 12.3562

Surface and Volume Properties
Accessible surface: 400.675	Positive charged surface: 221.902	Negative charged surface: 178.774	Volume: 187.125
Hydrophobic surface: 202.285	Hydrophilic surface: 198.39

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.