MMsINC Database Search


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

MMsINC code: MMs02207697

Type: Neutral
Formula: C₁₅H₁₉F₂NO₅

SMILES:

FC(F)Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)20)8-9-4-6-10(7-5-9)22-13(16)17/h4-7,11,13H,8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4029 kcal/mol

Physical Properties
Molecular Weight: 331.315 g/mol	logS: -2.78102	SlogP: 3.22827	Reactive groups: 0

Topological Properties
Globularity: 0.115882	Sterimol/B1: 2.4377	Sterimol/B2: 3.41077	Sterimol/B3: 4.78554
Sterimol/B4: 8.6203	Sterimol/L: 13.4566

Surface and Volume Properties
Accessible surface: 567.126	Positive charged surface: 325.778	Negative charged surface: 241.348	Volume: 290.375
Hydrophobic surface: 310.227	Hydrophilic surface: 256.899

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02207698
NANOSIN-ZINC04510475