MMsINC Database Search


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MMsINC code: MMs02859490

Type: Neutral
Formula: C₁₃H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)C(OC)CNC(OCC)=O

InChI:

InChI=1/C13H16F3NO3/c1-3-20-12(18)17-8-11(19-2)9-5-4-6-10(7-9)13(14,15)16/h4-7,11H,3,8H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8325 kcal/mol

Physical Properties
Molecular Weight: 291.269 g/mol	logS: -3.13423	SlogP: 3.546	Reactive groups: 0

Topological Properties
Globularity: 0.0844342	Sterimol/B1: 3.56272	Sterimol/B2: 4.13472	Sterimol/B3: 4.48022
Sterimol/B4: 5.89912	Sterimol/L: 16.4124

Surface and Volume Properties
Accessible surface: 526.397	Positive charged surface: 316.084	Negative charged surface: 210.313	Volume: 255
Hydrophobic surface: 335.554	Hydrophilic surface: 190.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.