MMsINC Database Search


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MMsINC code: MMs03353200

Type: Neutral
Formula: C₁₀H₈F₃NO₄

SMILES:

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

InChI:

InChI=1/C10H8F3NO4/c1-18-9(15)4-6-2-3-7(10(11,12)13)5-8(6)14(16)17/h2-3,5H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.067 kcal/mol

Physical Properties
Molecular Weight: 263.171 g/mol	logS: -3.67486	SlogP: 2.64057	Reactive groups: 1

Topological Properties
Globularity: 0.101966	Sterimol/B1: 2.52974	Sterimol/B2: 3.67896	Sterimol/B3: 4.31855
Sterimol/B4: 5.27744	Sterimol/L: 13.3517

Surface and Volume Properties
Accessible surface: 418.424	Positive charged surface: 185.888	Negative charged surface: 232.536	Volume: 197.25
Hydrophobic surface: 219.141	Hydrophilic surface: 199.283

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.