MMsINC Database Search


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

MMsINC code: MMs02126537

Type: Ionized
Formula: C₁₁H₉F₃NO₃-

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CCCC(=O)[O-]

InChI:

InChI=1/C11H10F3NO3/c12-6-4-5-7(11(14)10(6)13)15-8(16)2-1-3-9(17)18/h4-5H,1-3H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2693 kcal/mol

Physical Properties
Molecular Weight: 260.191 g/mol	logS: -2.69381	SlogP: 0.9626	Reactive groups: 0

Topological Properties
Globularity: 0.0129155	Sterimol/B1: 2.37104	Sterimol/B2: 2.37251	Sterimol/B3: 2.77211
Sterimol/B4: 5.13072	Sterimol/L: 15.9992

Surface and Volume Properties
Accessible surface: 448.348	Positive charged surface: 216.831	Negative charged surface: 231.517	Volume: 207.75
Hydrophobic surface: 308.378	Hydrophilic surface: 139.97

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

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:

Parent related molecule:

MMs02126536
MAYBRIDGE-ZINC00031585