MMsINC Database Search


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

MMsINC code: MMs02858191

Type: Neutral
Formula: C₁₁H₁₀F₃NO₅

SMILES:

FC(F)(F)C(=O)NC(Cc1cc(O)c(O)cc1)C(O)=O

InChI:

InChI=1/C11H10F3NO5/c12-11(13,14)10(20)15-6(9(18)19)3-5-1-2-7(16)8(17)4-5/h1-2,4,6,16-17H,3H2,(H,15,20)(H,18,19)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4369 kcal/mol

Physical Properties
Molecular Weight: 293.197 g/mol	logS: -1.94741	SlogP: 1.19187	Reactive groups: 0

Topological Properties
Globularity: 0.133805	Sterimol/B1: 2.21389	Sterimol/B2: 4.35147	Sterimol/B3: 4.81855
Sterimol/B4: 5.38527	Sterimol/L: 11.9489

Surface and Volume Properties
Accessible surface: 460.519	Positive charged surface: 213.938	Negative charged surface: 246.581	Volume: 222.375
Hydrophobic surface: 137.763	Hydrophilic surface: 322.756

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02858192
PUBCHEM-ZINC02028519