MMsINC Database Search


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MMsINC code: MMs01657373

Type: Neutral
Formula: C₁₉H₁₇FN₂O₇

SMILES:

Fc1ccc(N(C(=O)COC(=O)c2cc3OCCOc3cc2[N+](=O)[O-])CC)cc1

InChI:

InChI=1/C19H17FN2O7/c1-2-21(13-5-3-12(20)4-6-13)18(23)11-29-19(24)14-9-16-17(28-8-7-27-16)10-15(14)22(25)26/h3-6,9-10H,2,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.925 kcal/mol

Physical Properties
Molecular Weight: 404.35 g/mol	logS: -5.31907	SlogP: 2.715	Reactive groups: 0

Topological Properties
Globularity: 0.0562368	Sterimol/B1: 1.969	Sterimol/B2: 3.72273	Sterimol/B3: 5.68935
Sterimol/B4: 6.92644	Sterimol/L: 18.1585

Surface and Volume Properties
Accessible surface: 629.951	Positive charged surface: 356.536	Negative charged surface: 273.414	Volume: 343.875
Hydrophobic surface: 461.683	Hydrophilic surface: 168.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.