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MMsINC code: MMs01207710

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6397 kcal/mol

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

Topological Properties
Globularity: 0.203514	Sterimol/B1: 3.26065	Sterimol/B2: 3.58248	Sterimol/B3: 5.12695
Sterimol/B4: 7.85954	Sterimol/L: 14.4731

Surface and Volume Properties
Accessible surface: 577.473	Positive charged surface: 306.863	Negative charged surface: 267.629	Volume: 313.375
Hydrophobic surface: 344.768	Hydrophilic surface: 232.705

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:

MMs01207709
COMGENEX-ZINC06775537