MMsINC Database Search


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

MMsINC code: MMs02617507

Type: Neutral
Formula: C₁₄H₁₆F₃NO₄

SMILES:

Fc1cc(F)c(F)cc1CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H16F3NO4/c1-14(2,3)22-13(21)18-11(12(19)20)5-7-4-9(16)10(17)6-8(7)15/h4,6,11H,5H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3721 kcal/mol

Physical Properties
Molecular Weight: 319.279 g/mol	logS: -3.53171	SlogP: 2.62427	Reactive groups: 0

Topological Properties
Globularity: 0.146067	Sterimol/B1: 3.38766	Sterimol/B2: 4.03537	Sterimol/B3: 5.56343
Sterimol/B4: 6.15477	Sterimol/L: 12.3

Surface and Volume Properties
Accessible surface: 529.595	Positive charged surface: 284.742	Negative charged surface: 244.853	Volume: 269.875
Hydrophobic surface: 361.248	Hydrophilic surface: 168.347

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02617508
PEPTECH-ZINC04241918