MMsINC Database Search


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MMsINC code: MMs03067404

Type: Neutral
Formula: C₁₉H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C19H16F3NO2/c1-2-11-6-5-8-12-14(10-16(24)25)18(23-17(11)12)13-7-3-4-9-15(13)19(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.41 kcal/mol

Physical Properties
Molecular Weight: 347.336 g/mol	logS: -5.83307	SlogP: 5.35464	Reactive groups: 0

Topological Properties
Globularity: 0.188634	Sterimol/B1: 2.2687	Sterimol/B2: 2.48894	Sterimol/B3: 5.95841
Sterimol/B4: 8.04745	Sterimol/L: 13.5464

Surface and Volume Properties
Accessible surface: 546.67	Positive charged surface: 281.9	Negative charged surface: 261.885	Volume: 306.125
Hydrophobic surface: 355.817	Hydrophilic surface: 190.853

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03067405
PUBCHEM-ZINC03742491