MMsINC Database Search


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

MMsINC code: MMs00914127

Type: Neutral
Formula: C₁₄H₁₀F₃NO₃

SMILES:

Fc1c(Nc2ccccc2)c(C(O)=O)c(F)c(F)c1OC

InChI:

InChI=1/C14H10F3NO3/c1-21-13-10(16)9(15)8(14(19)20)12(11(13)17)18-7-5-3-2-4-6-7/h2-6,18H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9948 kcal/mol

Physical Properties
Molecular Weight: 297.232 g/mol	logS: -3.90992	SlogP: 3.5543	Reactive groups: 0

Topological Properties
Globularity: 0.1549	Sterimol/B1: 2.37449	Sterimol/B2: 3.23634	Sterimol/B3: 4.58479
Sterimol/B4: 7.51576	Sterimol/L: 13.0052

Surface and Volume Properties
Accessible surface: 483.164	Positive charged surface: 264.025	Negative charged surface: 219.139	Volume: 242.625
Hydrophobic surface: 374.24	Hydrophilic surface: 108.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00914128
CHEMDIV-ZINC03651451