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MMsINC code: MMs01207708

Type: Tautomer
Formula: C₁₉H₁₆F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)C(CC(O)=O)c1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C19H16F3NO3/c1-26-13-5-6-17-15(8-13)16(10-23-17)14(9-18(24)25)11-3-2-4-12(7-11)19(20,21)22/h2-8,10,14,23H,9H2,1H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0111 kcal/mol

Physical Properties
Molecular Weight: 363.335 g/mol	logS: -4.33696	SlogP: 5.1134	Reactive groups: 0

Topological Properties
Globularity: 0.210866	Sterimol/B1: 3.72127	Sterimol/B2: 4.32001	Sterimol/B3: 4.92176
Sterimol/B4: 6.04846	Sterimol/L: 14.1864

Surface and Volume Properties
Accessible surface: 576.875	Positive charged surface: 303.623	Negative charged surface: 267.836	Volume: 312.375
Hydrophobic surface: 342.311	Hydrophilic surface: 234.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01207707
COMGENEX-ZINC06775536