MMsINC Database Search


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MMsINC code: MMs02122547

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)=41.2137 kcal/mol

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

Topological Properties
Globularity: 0.151967	Sterimol/B1: 2.61498	Sterimol/B2: 3.46659	Sterimol/B3: 3.84421
Sterimol/B4: 6.29979	Sterimol/L: 12.8756

Surface and Volume Properties
Accessible surface: 473.088	Positive charged surface: 251.497	Negative charged surface: 221.591	Volume: 233.25
Hydrophobic surface: 299.989	Hydrophilic surface: 173.099

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:

MMs02122546
KEYORGANICS-ZINC04092328