MMsINC Database Search


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MMsINC code: MMs02471925

Type: Neutral
Formula: C₁₀H₁₃FN₂O₅

SMILES:

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

InChI:

InChI=1/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4222 kcal/mol

Physical Properties
Molecular Weight: 260.221 g/mol	logS: -0.41483	SlogP: -0.7219	Reactive groups: 0

Topological Properties
Globularity: 0.0987867	Sterimol/B1: 2.55438	Sterimol/B2: 3.09267	Sterimol/B3: 3.65972
Sterimol/B4: 6.8999	Sterimol/L: 11.5203

Surface and Volume Properties
Accessible surface: 428.782	Positive charged surface: 272.385	Negative charged surface: 156.397	Volume: 210.875
Hydrophobic surface: 184.32	Hydrophilic surface: 244.462

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.