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MMsINC code: MMs01562498

Type: Neutral
Formula: C₁₇H₁₇FN₂O₆

SMILES:

Fc1ccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1

InChI:

InChI=1/C17H17FN2O6/c18-12-1-4-14(5-2-12)25-9-10-26-17(22)15-11-13(20(23)24)3-6-16(15)19-7-8-21/h1-6,11,19,21H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.475 kcal/mol

Physical Properties
Molecular Weight: 364.329 g/mol	logS: -4.29046	SlogP: 2.3739	Reactive groups: 0

Topological Properties
Globularity: 0.03883	Sterimol/B1: 2.33935	Sterimol/B2: 4.51948	Sterimol/B3: 5.15462
Sterimol/B4: 6.9468	Sterimol/L: 18.2189

Surface and Volume Properties
Accessible surface: 630.319	Positive charged surface: 363.599	Negative charged surface: 266.721	Volume: 317.125
Hydrophobic surface: 453.486	Hydrophilic surface: 176.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.