MMsINC Database Search


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

MMsINC code: MMs03068437

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C18H16FNO3/c1-2-23-11-7-8-16-13(9-11)14(10-17(21)22)18(20-16)12-5-3-4-6-15(12)19/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0816 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.7734	SlogP: 3.99977	Reactive groups: 0

Topological Properties
Globularity: 0.0442377	Sterimol/B1: 2.83039	Sterimol/B2: 3.37531	Sterimol/B3: 5.02936
Sterimol/B4: 5.30345	Sterimol/L: 17.3806

Surface and Volume Properties
Accessible surface: 551.749	Positive charged surface: 334.977	Negative charged surface: 212.95	Volume: 291.125
Hydrophobic surface: 420.401	Hydrophilic surface: 131.348

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

MMs03068438
PUBCHEM-ZINC03746385