MMsINC Database Search


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

MMsINC code: MMs02846142

Type: Neutral
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C(=O)n1c2CCCCc2c2c1cc1OCOc1c2

InChI:

InChI=1/C20H16FNO3/c21-13-5-3-4-12(8-13)20(23)22-16-7-2-1-6-14(16)15-9-18-19(10-17(15)22)25-11-24-18/h3-5,8-10H,1-2,6-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3965 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -5.06289	SlogP: 4.07634	Reactive groups: 0

Topological Properties
Globularity: 0.141065	Sterimol/B1: 2.55023	Sterimol/B2: 4.05781	Sterimol/B3: 4.78894
Sterimol/B4: 8.94451	Sterimol/L: 13.7572

Surface and Volume Properties
Accessible surface: 551.782	Positive charged surface: 341.008	Negative charged surface: 206.27	Volume: 307.125
Hydrophobic surface: 466.366	Hydrophilic surface: 85.416

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.