MMsINC Database Search


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

MMsINC code: MMs01328254

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cc(F)ccc1C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C17H15F2NO3/c18-13-6-7-14(15(19)10-13)17(22)23-11-16(21)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8952 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -4.35851	SlogP: 2.48047	Reactive groups: 0

Topological Properties
Globularity: 0.0291875	Sterimol/B1: 3.34683	Sterimol/B2: 3.61712	Sterimol/B3: 3.6192
Sterimol/B4: 5.15723	Sterimol/L: 19.3571

Surface and Volume Properties
Accessible surface: 575.719	Positive charged surface: 317.041	Negative charged surface: 258.678	Volume: 289.5
Hydrophobic surface: 486.159	Hydrophilic surface: 89.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.