MMsINC Database Search


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MMsINC code: MMs01881165

Type: Neutral
Formula: C₁₁H₆F₃NO₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC)c2[N+](=O)[O-])C(=O)C=1

InChI:

InChI=1/C11H6F3NO5/c1-19-7-3-2-5-6(16)4-8(11(12,13)14)20-10(5)9(7)15(17)18/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1519 kcal/mol

Physical Properties
Molecular Weight: 289.165 g/mol	logS: -4.70419	SlogP: 3.0446	Reactive groups: 1

Topological Properties
Globularity: 0.0278723	Sterimol/B1: 2.86445	Sterimol/B2: 2.86484	Sterimol/B3: 4.58952
Sterimol/B4: 5.15887	Sterimol/L: 13.2301

Surface and Volume Properties
Accessible surface: 437.608	Positive charged surface: 166.081	Negative charged surface: 271.527	Volume: 206.5
Hydrophobic surface: 201.431	Hydrophilic surface: 236.177

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.