MMsINC Database Search


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MMsINC code: MMs02471919

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

FC1C(O)C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.948 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.39788	SlogP: -1.112	Reactive groups: 0

Topological Properties
Globularity: 0.104365	Sterimol/B1: 2.49499	Sterimol/B2: 3.13465	Sterimol/B3: 3.73121
Sterimol/B4: 5.68736	Sterimol/L: 12.3784

Surface and Volume Properties
Accessible surface: 404.546	Positive charged surface: 259.875	Negative charged surface: 144.671	Volume: 194.25
Hydrophobic surface: 173.607	Hydrophilic surface: 230.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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.