MMsINC Database Search


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MMsINC code: MMs01303805

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3572 kcal/mol

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

Topological Properties
Globularity: 0.0804305	Sterimol/B1: 2.50276	Sterimol/B2: 2.73223	Sterimol/B3: 4.12523
Sterimol/B4: 6.22972	Sterimol/L: 14.1665

Surface and Volume Properties
Accessible surface: 481.688	Positive charged surface: 267.959	Negative charged surface: 213.729	Volume: 245.375
Hydrophobic surface: 331.366	Hydrophilic surface: 150.322

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.