MMsINC Database Search


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MMsINC code: MMs00298658

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₄

SMILES:

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

InChI:

InChI=1/C13H15F3N2O4/c1-7(2)11(12(19)22-3)17-9-5-4-8(13(14,15)16)6-10(9)18(20)21/h4-7,11,17H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.292 kcal/mol

Physical Properties
Molecular Weight: 320.267 g/mol	logS: -4.16704	SlogP: 3.5346	Reactive groups: 0

Topological Properties
Globularity: 0.165722	Sterimol/B1: 2.45601	Sterimol/B2: 2.56442	Sterimol/B3: 5.83698
Sterimol/B4: 7.25766	Sterimol/L: 12.7495

Surface and Volume Properties
Accessible surface: 505.716	Positive charged surface: 243.771	Negative charged surface: 261.945	Volume: 261.75
Hydrophobic surface: 273.03	Hydrophilic surface: 232.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.