MMsINC Database Search


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MMsINC code: MMs00604019

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1ccccc1OCC

InChI:

InChI=1/C17H16F3NO2/c1-2-23-15-9-4-3-8-14(15)16(22)21-11-12-6-5-7-13(10-12)17(18,19)20/h3-10H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3582 kcal/mol

Physical Properties
Molecular Weight: 323.314 g/mol	logS: -4.73305	SlogP: 4.612	Reactive groups: 0

Topological Properties
Globularity: 0.076098	Sterimol/B1: 1.98276	Sterimol/B2: 3.76863	Sterimol/B3: 4.57953
Sterimol/B4: 7.95941	Sterimol/L: 16.4425

Surface and Volume Properties
Accessible surface: 568.77	Positive charged surface: 298.663	Negative charged surface: 270.106	Volume: 289.25
Hydrophobic surface: 401.938	Hydrophilic surface: 166.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.