MMsINC Database Search


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MMsINC code: MMs00559982

Type: Ionized
Formula: C₁₃H₁₇F₃NO+

SMILES:

FC(F)(F)c1ccccc1C[NH2+]CC1OCCC1

InChI:

InChI=1/C13H16F3NO/c14-13(15,16)12-6-2-1-4-10(12)8-17-9-11-5-3-7-18-11/h1-2,4,6,11,17H,3,5,7-9H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.746 kcal/mol

Physical Properties
Molecular Weight: 260.279 g/mol	logS: -2.85256	SlogP: 2.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0898537	Sterimol/B1: 2.51964	Sterimol/B2: 3.24675	Sterimol/B3: 3.60713
Sterimol/B4: 6.33958	Sterimol/L: 13.9901

Surface and Volume Properties
Accessible surface: 466.988	Positive charged surface: 292.102	Negative charged surface: 174.885	Volume: 236.625
Hydrophobic surface: 361.799	Hydrophilic surface: 105.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00559981
CHEMBLOCK-ZINC04593486