MMsINC Database Search


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

MMsINC code: MMs01578972

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1c(cc(cc1C)C)C)C

InChI:

InChI=1/C20H22FNO3/c1-12-9-13(2)19(14(3)10-12)20(24)25-11-18(23)22-15(4)16-5-7-17(21)8-6-16/h5-10,15H,11H2,1-4H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1766 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -5.75103	SlogP: 3.88066	Reactive groups: 0

Topological Properties
Globularity: 0.0568899	Sterimol/B1: 2.73626	Sterimol/B2: 4.5498	Sterimol/B3: 4.93166
Sterimol/B4: 5.08109	Sterimol/L: 19.5459

Surface and Volume Properties
Accessible surface: 639.071	Positive charged surface: 361.763	Negative charged surface: 277.308	Volume: 336.5
Hydrophobic surface: 551.528	Hydrophilic surface: 87.543

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.