MMsINC Database Search


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MMsINC code: MMs02121738

Type: Neutral
Formula: C₁₃H₁₂F₃NO₆

SMILES:

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

InChI:

InChI=1/C13H12F3NO6/c1-12(10(18)22-2,11(19)23-3)8-5-4-7(13(14,15)16)6-9(8)17(20)21/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.062 kcal/mol

Physical Properties
Molecular Weight: 335.234 g/mol	logS: -4.15936	SlogP: 2.5288	Reactive groups: 0

Topological Properties
Globularity: 0.176435	Sterimol/B1: 2.27925	Sterimol/B2: 4.53586	Sterimol/B3: 5.84484
Sterimol/B4: 6.21	Sterimol/L: 13.0746

Surface and Volume Properties
Accessible surface: 488.564	Positive charged surface: 244.294	Negative charged surface: 244.27	Volume: 257
Hydrophobic surface: 279.195	Hydrophilic surface: 209.369

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.