MMsINC Database Search


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MMsINC code: MMs02617102

Type: Neutral
Formula: C₁₃H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1CC1(NCCC1)C(O)=O

InChI:

InChI=1/C13H14F3NO2/c14-13(15,16)10-5-2-1-4-9(10)8-12(11(18)19)6-3-7-17-12/h1-2,4-5,17H,3,6-8H2,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.686 kcal/mol

Physical Properties
Molecular Weight: 273.254 g/mol	logS: -2.79162	SlogP: 2.76617	Reactive groups: 0

Topological Properties
Globularity: 0.178284	Sterimol/B1: 2.56317	Sterimol/B2: 3.23708	Sterimol/B3: 4.50193
Sterimol/B4: 6.30387	Sterimol/L: 11.9106

Surface and Volume Properties
Accessible surface: 425.669	Positive charged surface: 239.103	Negative charged surface: 186.566	Volume: 231.625
Hydrophobic surface: 280.069	Hydrophilic surface: 145.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.