MMsINC Database Search


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

MMsINC code: MMs02521564

Type: Neutral
Formula: C₁₄H₁₄FNO₃

SMILES:

Fc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1

InChI:

InChI=1/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6088 kcal/mol

Physical Properties
Molecular Weight: 263.268 g/mol	logS: -1.80925	SlogP: 2.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0903337	Sterimol/B1: 2.373	Sterimol/B2: 4.58224	Sterimol/B3: 4.65907
Sterimol/B4: 5.09268	Sterimol/L: 14.056

Surface and Volume Properties
Accessible surface: 467.662	Positive charged surface: 274.955	Negative charged surface: 192.707	Volume: 239
Hydrophobic surface: 337.647	Hydrophilic surface: 130.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02521565
NIH-ZINC00439804