MMsINC Database Search


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MMsINC code: MMs01303806

Type: Neutral
Formula: C₁₄H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(=O)NC1CCCCC1O

InChI:

InChI=1/C14H16F3NO2/c15-14(16,17)10-6-2-1-5-9(10)13(20)18-11-7-3-4-8-12(11)19/h1-2,5-6,11-12,19H,3-4,7-8H2,(H,18,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0605 kcal/mol

Physical Properties
Molecular Weight: 287.281 g/mol	logS: -3.34094	SlogP: 3.0502	Reactive groups: 0

Topological Properties
Globularity: 0.0655694	Sterimol/B1: 2.53901	Sterimol/B2: 2.90334	Sterimol/B3: 3.6003
Sterimol/B4: 6.30039	Sterimol/L: 14.1439

Surface and Volume Properties
Accessible surface: 480.593	Positive charged surface: 270.977	Negative charged surface: 209.616	Volume: 248.5
Hydrophobic surface: 337.381	Hydrophilic surface: 143.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.