MMsINC Database Search


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MMsINC code: MMs01353730

Type: Neutral
Formula: C₁₇H₁₁F₂NO₅

SMILES:

FC(F)Oc1ccc(cc1)C=1COC(=O)C=1c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H11F2NO5/c18-17(19)25-13-7-3-10(4-8-13)14-9-24-16(21)15(14)11-1-5-12(6-2-11)20(22)23/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4744 kcal/mol

Physical Properties
Molecular Weight: 347.273 g/mol	logS: -5.13283	SlogP: 4.0837	Reactive groups: 0

Topological Properties
Globularity: 0.1765	Sterimol/B1: 2.40728	Sterimol/B2: 4.78205	Sterimol/B3: 5.76763
Sterimol/B4: 6.03077	Sterimol/L: 12.7229

Surface and Volume Properties
Accessible surface: 533.771	Positive charged surface: 249.271	Negative charged surface: 284.5	Volume: 285.25
Hydrophobic surface: 285.227	Hydrophilic surface: 248.544

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.