MMsINC Database Search


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MMsINC code: MMs01779050

Type: Neutral
Formula: C₂₂H₁₂FNO₆

SMILES:

Fc1ccccc1\C=C\1/Oc2c(ccc(OC(=O)c3cc([N+](=O)[O-])ccc3)c2)C/1
=O

InChI:

InChI=1/C22H12FNO6/c23-18-7-2-1-4-13(18)11-20-21(25)17-9-8-16(12-19(17)30-20)29-22(26)14-5-3-6-15(10-14)24(27)28/h1-12H/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.061 kcal/mol

Physical Properties
Molecular Weight: 405.337 g/mol	logS: -7.74776	SlogP: 4.5693	Reactive groups: 1

Topological Properties
Globularity: 0.0390608	Sterimol/B1: 2.70029	Sterimol/B2: 3.75895	Sterimol/B3: 4.79629
Sterimol/B4: 8.49598	Sterimol/L: 19.6781

Surface and Volume Properties
Accessible surface: 642.979	Positive charged surface: 285.686	Negative charged surface: 357.292	Volume: 342.5
Hydrophobic surface: 485.986	Hydrophilic surface: 156.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.