MMsINC Database Search


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MMsINC code: MMs01484152

Type: Neutral
Formula: C₁₇H₁₄FNO₇

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H14FNO7/c1-24-15-7-12(13(19(22)23)8-16(15)25-2)17(21)26-9-14(20)10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.867 kcal/mol

Physical Properties
Molecular Weight: 363.297 g/mol	logS: -5.05183	SlogP: 2.7908	Reactive groups: 0

Topological Properties
Globularity: 0.00792008	Sterimol/B1: 2.4405	Sterimol/B2: 2.50753	Sterimol/B3: 2.77548
Sterimol/B4: 8.96801	Sterimol/L: 19.1439

Surface and Volume Properties
Accessible surface: 598.256	Positive charged surface: 348.494	Negative charged surface: 249.763	Volume: 306.625
Hydrophobic surface: 443.008	Hydrophilic surface: 155.248

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.