MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC06566081

MMsINC code: MMs01675124

Type: Ionized
Formula: C₂₃H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C

InChI:

InChI=1/C23H18F3NO2/c1-13-9-15(11-14-5-4-6-16(12-14)23(24,25)26)21-18(10-13)20(22(28)29)17-7-2-3-8-19(17)27-21/h2-8,11-13H,9-10H2,1H3,(H,28,29)/p-1/b15-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.388 g/mol	logS: -6.76584	SlogP: 5.05147	Reactive groups: 0

Topological Properties
Globularity: 0.0830307	Sterimol/B1: 2.25251	Sterimol/B2: 4.1213	Sterimol/B3: 4.37618
Sterimol/B4: 9.35469	Sterimol/L: 16.8293

Surface and Volume Properties
Accessible surface: 627.151	Positive charged surface: 289.925	Negative charged surface: 331.506	Volume: 351.25
Hydrophobic surface: 415.005	Hydrophilic surface: 212.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01675123
ENAMINE-ZINC06566081