MMsINC Database Search


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MMsINC code: MMs01444744

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₇

SMILES:

FC(F)Oc1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C17H14F2N2O7/c1-26-14-7-6-10(8-12(14)21(24)25)16(23)27-9-15(22)20-11-4-2-3-5-13(11)28-17(18)19/h2-8,17H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.851 kcal/mol

Physical Properties
Molecular Weight: 396.302 g/mol	logS: -4.7379	SlogP: 3.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0185381	Sterimol/B1: 2.7965	Sterimol/B2: 3.08337	Sterimol/B3: 3.57963
Sterimol/B4: 7.1846	Sterimol/L: 18.8225

Surface and Volume Properties
Accessible surface: 626.502	Positive charged surface: 340.332	Negative charged surface: 286.17	Volume: 321
Hydrophobic surface: 379.404	Hydrophilic surface: 247.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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.