MMsINC Database Search


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MMsINC code: MMs01591682

Type: Neutral
Formula: C₁₇H₁₃F₂NO₆

SMILES:

FC(F)Oc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1

InChI:

InChI=1/C17H13F2NO6/c1-25-15-9-10(8-13(16(15)22)20(23)24)2-7-14(21)11-3-5-12(6-4-11)26-17(18)19/h2-9,17,22H,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.324 kcal/mol

Physical Properties
Molecular Weight: 365.288 g/mol	logS: -4.57642	SlogP: 4.2264	Reactive groups: 1

Topological Properties
Globularity: 0.00646396	Sterimol/B1: 2.61702	Sterimol/B2: 2.65888	Sterimol/B3: 2.97793
Sterimol/B4: 7.74713	Sterimol/L: 17.8962

Surface and Volume Properties
Accessible surface: 590.784	Positive charged surface: 291.328	Negative charged surface: 299.456	Volume: 298.625
Hydrophobic surface: 341.515	Hydrophilic surface: 249.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.