MMsINC Database Search


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MMsINC code: MMs00824376

Type: Neutral
Formula: C₁₉H₁₂FNO₄

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1oc(cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H12FNO4/c20-14-7-5-13(6-8-14)18(22)11-9-15-10-12-19(25-15)16-3-1-2-4-17(16)21(23)24/h1-12H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2213 kcal/mol

Physical Properties
Molecular Weight: 337.306 g/mol	logS: -7.19547	SlogP: 4.89	Reactive groups: 1

Topological Properties
Globularity: 0.0382317	Sterimol/B1: 2.18814	Sterimol/B2: 3.80016	Sterimol/B3: 5.2891
Sterimol/B4: 6.39966	Sterimol/L: 16.6151

Surface and Volume Properties
Accessible surface: 566.779	Positive charged surface: 249.863	Negative charged surface: 316.917	Volume: 299.625
Hydrophobic surface: 470.064	Hydrophilic surface: 96.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.