MMsINC Database Search


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

MMsINC code: MMs01592931

Type: Neutral
Formula: C₁₇H₁₃F₂NO₂

SMILES:

FC(F)Oc1ccc(cc1)\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C17H13F2NO2/c1-20-15-5-3-2-4-13(15)14(16(20)21)10-11-6-8-12(9-7-11)22-17(18)19/h2-10,17H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8108 kcal/mol

Physical Properties
Molecular Weight: 301.292 g/mol	logS: -4.02094	SlogP: 4.2249	Reactive groups: 0

Topological Properties
Globularity: 0.0300342	Sterimol/B1: 2.00762	Sterimol/B2: 2.66156	Sterimol/B3: 3.58384
Sterimol/B4: 7.3025	Sterimol/L: 16.4644

Surface and Volume Properties
Accessible surface: 505.809	Positive charged surface: 289.333	Negative charged surface: 216.476	Volume: 270
Hydrophobic surface: 395.877	Hydrophilic surface: 109.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.