MMsINC Database Search


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

MMsINC code: MMs03213407

Type: Neutral
Formula: C₁₈H₁₈F₃NO₅

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(O)CC(OC)=O)C)cc2)nc1

InChI:

InChI=1/C18H18F3NO5/c1-11(15(23)9-17(24)25-2)26-13-4-6-14(7-5-13)27-16-8-3-12(10-22-16)18(19,20)21/h3-8,10-11,15,23H,9H2,1-2H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9535 kcal/mol

Physical Properties
Molecular Weight: 385.338 g/mol	logS: -3.7424	SlogP: 3.8955	Reactive groups: 1

Topological Properties
Globularity: 0.0327636	Sterimol/B1: 2.18868	Sterimol/B2: 3.36563	Sterimol/B3: 3.73491
Sterimol/B4: 7.03895	Sterimol/L: 20.017

Surface and Volume Properties
Accessible surface: 634.642	Positive charged surface: 371.223	Negative charged surface: 263.418	Volume: 330
Hydrophobic surface: 424.105	Hydrophilic surface: 210.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.