MMsINC Database Search


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MMsINC code: MMs02122551

Type: Ionized
Formula: C₁₂H₁₆F₃NO₂

SMILES:

FC(F)(F)C([O-])C[NH2+]C(Cc1ccccc1)CO

InChI:

InChI=1/C12H15F3NO2/c13-12(14,15)11(18)7-16-10(8-17)6-9-4-2-1-3-5-9/h1-5,10-11,16-17H,6-8H2/q-1/p+1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7343 kcal/mol

Physical Properties
Molecular Weight: 263.259 g/mol	logS: -1.91189	SlogP: 0.93467	Reactive groups: 0

Topological Properties
Globularity: 0.189465	Sterimol/B1: 3.47672	Sterimol/B2: 3.76955	Sterimol/B3: 3.80565
Sterimol/B4: 6.68982	Sterimol/L: 11.6971

Surface and Volume Properties
Accessible surface: 464.967	Positive charged surface: 252.686	Negative charged surface: 212.281	Volume: 234.125
Hydrophobic surface: 293.648	Hydrophilic surface: 171.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs02122550
KEYORGANICS-ZINC04092333