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MMsINC code: MMs01195093

Type: Ionized
Formula: C₁₉H₁₅F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H16F3NO2/c1-23-11-16(14-7-2-3-8-17(14)23)15(10-18(24)25)12-5-4-6-13(9-12)19(20,21)22/h2-9,11,15H,10H2,1H3,(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8234 kcal/mol

Physical Properties
Molecular Weight: 346.328 g/mol	logS: -4.44104	SlogP: 4.1397	Reactive groups: 0

Topological Properties
Globularity: 0.217132	Sterimol/B1: 3.77617	Sterimol/B2: 4.19675	Sterimol/B3: 5.78149
Sterimol/B4: 6.81196	Sterimol/L: 13.6142

Surface and Volume Properties
Accessible surface: 558.257	Positive charged surface: 258.081	Negative charged surface: 296.785	Volume: 308.25
Hydrophobic surface: 361.881	Hydrophilic surface: 196.376

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

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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Parent related molecule:

MMs01195092
COMGENEX-ZINC06724472