MMsINC Database Search


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MMsINC code: MMs02122546

Type: Neutral
Formula: C₁₂H₁₆F₃NO₂

SMILES:

FC(F)(F)C(O)CNC(Cc1ccccc1)CO

InChI:

InChI=1/C12H16F3NO2/c13-12(14,15)11(18)7-16-10(8-17)6-9-4-2-1-3-5-9/h1-5,10-11,16-18H,6-8H2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.442 kcal/mol

Physical Properties
Molecular Weight: 263.259 g/mol	logS: -1.86476	SlogP: 1.52267	Reactive groups: 0

Topological Properties
Globularity: 0.167475	Sterimol/B1: 2.83825	Sterimol/B2: 3.3226	Sterimol/B3: 3.50138
Sterimol/B4: 7.10277	Sterimol/L: 11.8181

Surface and Volume Properties
Accessible surface: 467.157	Positive charged surface: 256.37	Negative charged surface: 210.787	Volume: 230.25
Hydrophobic surface: 278.094	Hydrophilic surface: 189.063

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02122547
KEYORGANICS-ZINC04092328