MMsINC Database Search


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

MMsINC code: MMs01417654

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C17H15F2NO3/c1-10-5-3-8-14(11(10)2)20-15(21)9-23-17(22)16-12(18)6-4-7-13(16)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.618 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -4.98739	SlogP: 3.37714	Reactive groups: 0

Topological Properties
Globularity: 0.0410738	Sterimol/B1: 3.45178	Sterimol/B2: 3.77508	Sterimol/B3: 4.21077
Sterimol/B4: 5.05643	Sterimol/L: 17.7869

Surface and Volume Properties
Accessible surface: 560.134	Positive charged surface: 294.098	Negative charged surface: 266.036	Volume: 287.875
Hydrophobic surface: 487.307	Hydrophilic surface: 72.827

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.