MMsINC Database Search


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

MMsINC code: MMs01329079

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C17H15F2NO3/c1-11(12-6-3-2-4-7-12)20-15(21)10-23-17(22)16-13(18)8-5-9-14(16)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1614 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -4.62425	SlogP: 3.0945	Reactive groups: 0

Topological Properties
Globularity: 0.0611617	Sterimol/B1: 1.98557	Sterimol/B2: 3.50211	Sterimol/B3: 4.12018
Sterimol/B4: 6.23932	Sterimol/L: 18.2841

Surface and Volume Properties
Accessible surface: 583.385	Positive charged surface: 298.098	Negative charged surface: 285.287	Volume: 284.5
Hydrophobic surface: 486.162	Hydrophilic surface: 97.223

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