MMsINC Database Search


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MMsINC code: MMs01525085

Type: Neutral
Formula: C₂₂H₁₄FNO₅

SMILES:

Fc1ccc(cc1)C(=O)c1ccc(OC(=O)\C=C\c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C22H14FNO5/c23-18-10-5-16(6-11-18)22(26)17-7-12-19(13-8-17)29-21(25)14-9-15-3-1-2-4-20(15)24(27)28/h1-14H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.655 kcal/mol

Physical Properties
Molecular Weight: 391.354 g/mol	logS: -7.16278	SlogP: 4.5837	Reactive groups: 0

Topological Properties
Globularity: 0.0355376	Sterimol/B1: 2.25045	Sterimol/B2: 4.00029	Sterimol/B3: 5.55225
Sterimol/B4: 5.57472	Sterimol/L: 20.5136

Surface and Volume Properties
Accessible surface: 647.739	Positive charged surface: 277.602	Negative charged surface: 370.137	Volume: 344.25
Hydrophobic surface: 499.519	Hydrophilic surface: 148.22

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.