MMsINC Database Search


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MMsINC code: MMs00706581

Type: Neutral
Formula: C₁₂H₁₄F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1ccc(NCC)cc1

InChI:

InChI=1/C12H14F3NO3/c1-3-16-9-6-4-8(5-7-9)11(18,10(17)19-2)12(13,14)15/h4-7,16,18H,3H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0368 kcal/mol

Physical Properties
Molecular Weight: 277.242 g/mol	logS: -2.77073	SlogP: 2.7727	Reactive groups: 1

Topological Properties
Globularity: 0.102249	Sterimol/B1: 3.12213	Sterimol/B2: 3.21254	Sterimol/B3: 4.14248
Sterimol/B4: 4.45034	Sterimol/L: 14.9392

Surface and Volume Properties
Accessible surface: 468.764	Positive charged surface: 283.218	Negative charged surface: 185.546	Volume: 234
Hydrophobic surface: 284.98	Hydrophilic surface: 183.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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.