MMsINC Database Search


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

MMsINC code: MMs01467577

Type: Neutral
Formula: C₁₆H₁₉F₂NO₅

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C\C(OCC(=O)NCCC)=O

InChI:

InChI=1/C16H19F2NO5/c1-3-8-19-14(20)10-23-15(21)7-5-11-4-6-12(24-16(17)18)13(9-11)22-2/h4-7,9,16H,3,8,10H2,1-2H3,(H,19,20)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7081 kcal/mol

Physical Properties
Molecular Weight: 343.326 g/mol	logS: -3.15861	SlogP: 2.7991	Reactive groups: 0

Topological Properties
Globularity: 0.00761298	Sterimol/B1: 2.63827	Sterimol/B2: 2.63891	Sterimol/B3: 4.10172
Sterimol/B4: 5.43468	Sterimol/L: 20.7125

Surface and Volume Properties
Accessible surface: 622.107	Positive charged surface: 400.228	Negative charged surface: 221.879	Volume: 308.125
Hydrophobic surface: 408.696	Hydrophilic surface: 213.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.