MMsINC Database Search


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MMsINC code: MMs03214357

Type: Neutral
Formula: C₁₁H₁₃FN₂O₅

SMILES:

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

InChI:

InChI=1/C11H13FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h2-3,6-8,10,15-16H,1,4H2,(H,13,17,18)/t6-,7+,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4063 kcal/mol

Physical Properties
Molecular Weight: 272.232 g/mol	logS: -1.21715	SlogP: -0.5558	Reactive groups: 0

Topological Properties
Globularity: 0.118094	Sterimol/B1: 3.22365	Sterimol/B2: 3.60058	Sterimol/B3: 3.78675
Sterimol/B4: 4.02415	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 456.721	Positive charged surface: 282.789	Negative charged surface: 173.932	Volume: 223.625
Hydrophobic surface: 195.155	Hydrophilic surface: 261.566

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.