MMsINC Database Search


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

MMsINC code: MMs00122574

Type: Neutral
Formula: C₂₀H₂₀FNO₂

SMILES:

Fc1cc(ccc1N1CCOCC1)C(O)(C#Cc1ccccc1)C

InChI:

InChI=1/C20H20FNO2/c1-20(23,10-9-16-5-3-2-4-6-16)17-7-8-19(18(21)15-17)22-11-13-24-14-12-22/h2-8,15,23H,11-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.975 kcal/mol

Physical Properties
Molecular Weight: 325.383 g/mol	logS: -4.69312	SlogP: 3.23301	Reactive groups: 0

Topological Properties
Globularity: 0.0764615	Sterimol/B1: 2.19792	Sterimol/B2: 3.61974	Sterimol/B3: 4.28162
Sterimol/B4: 8.3574	Sterimol/L: 17.0652

Surface and Volume Properties
Accessible surface: 605.469	Positive charged surface: 385.74	Negative charged surface: 219.729	Volume: 320.625
Hydrophobic surface: 524.387	Hydrophilic surface: 81.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.