MMsINC Database Search


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MMsINC code: MMs01496413

Type: Neutral
Formula: C₁₇H₁₇FN₂O₆

SMILES:

Fc1cc(OCC(=O)c2c(C(OCC)=O)c([nH]c2C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17FN2O6/c1-4-25-17(22)16-10(3)19-9(2)15(16)13(21)8-26-14-7-11(18)5-6-12(14)20(23)24/h5-7,19H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.992 kcal/mol

Physical Properties
Molecular Weight: 364.329 g/mol	logS: -4.39866	SlogP: 3.11724	Reactive groups: 0

Topological Properties
Globularity: 0.124088	Sterimol/B1: 2.47131	Sterimol/B2: 4.30568	Sterimol/B3: 4.64248
Sterimol/B4: 10.447	Sterimol/L: 15.3539

Surface and Volume Properties
Accessible surface: 616.642	Positive charged surface: 317.888	Negative charged surface: 298.754	Volume: 319.375
Hydrophobic surface: 426.44	Hydrophilic surface: 190.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.