MMsINC Database Search


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

MMsINC code: MMs01702939

Type: Neutral
Formula: C₁₉H₁₇F₂NO₄

SMILES:

Fc1cc(F)ccc1C(OC(C(=O)N1CCOCC1)c1ccccc1)=O

InChI:

InChI=1/C19H17F2NO4/c20-14-6-7-15(16(21)12-14)19(24)26-17(13-4-2-1-3-5-13)18(23)22-8-10-25-11-9-22/h1-7,12,17H,8-11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.781 kcal/mol

Physical Properties
Molecular Weight: 361.344 g/mol	logS: -4.48253	SlogP: 2.8172	Reactive groups: 0

Topological Properties
Globularity: 0.138324	Sterimol/B1: 2.48034	Sterimol/B2: 3.36602	Sterimol/B3: 4.89789
Sterimol/B4: 8.47173	Sterimol/L: 15.8468

Surface and Volume Properties
Accessible surface: 577.172	Positive charged surface: 347.171	Negative charged surface: 230.001	Volume: 318.375
Hydrophobic surface: 509.622	Hydrophilic surface: 67.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.