MMsINC Database Search


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MMsINC code: MMs01411586

Type: Neutral
Formula: C₁₇H₁₃F₂NO₆

SMILES:

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

InChI:

InChI=1/C17H13F2NO6/c1-10-2-3-12(8-14(10)20(23)24)16(22)25-9-15(21)11-4-6-13(7-5-11)26-17(18)19/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.393 kcal/mol

Physical Properties
Molecular Weight: 365.288 g/mol	logS: -4.95081	SlogP: 3.96422	Reactive groups: 0

Topological Properties
Globularity: 0.00633301	Sterimol/B1: 2.60423	Sterimol/B2: 2.67222	Sterimol/B3: 3.55082
Sterimol/B4: 5.61882	Sterimol/L: 19.4886

Surface and Volume Properties
Accessible surface: 587.266	Positive charged surface: 269.756	Negative charged surface: 317.51	Volume: 301.875
Hydrophobic surface: 351.47	Hydrophilic surface: 235.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.