MMsINC Database Search


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

MMsINC code: MMs03068397

Type: Neutral
Formula: C₁₈H₁₄F₃NO₃

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H14F3NO3/c1-25-10-6-7-15-12(8-10)13(9-16(23)24)17(22-15)11-4-2-3-5-14(11)18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4707 kcal/mol

Physical Properties
Molecular Weight: 349.308 g/mol	logS: -5.20776	SlogP: 4.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0912614	Sterimol/B1: 3.53295	Sterimol/B2: 3.57445	Sterimol/B3: 4.50158
Sterimol/B4: 6.27428	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 541.235	Positive charged surface: 297.332	Negative charged surface: 241.473	Volume: 296.625
Hydrophobic surface: 353.735	Hydrophilic surface: 187.5

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

MMs03068398
PUBCHEM-ZINC03746351