MMsINC Database Search


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

MMsINC code: MMs02343479

Type: Neutral
Formula: C₂₁H₂₂FNO₂

SMILES:

Fc1ccc(cc1)C(=O)\C(=C\N1CCC(O)(CC1)c1ccccc1)\C

InChI:

InChI=1/C21H22FNO2/c1-16(20(24)17-7-9-19(22)10-8-17)15-23-13-11-21(25,12-14-23)18-5-3-2-4-6-18/h2-10,15,25H,11-14H2,1H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.289 kcal/mol

Physical Properties
Molecular Weight: 339.41 g/mol	logS: -4.28992	SlogP: 4.2073	Reactive groups: 1

Topological Properties
Globularity: 0.123348	Sterimol/B1: 2.40023	Sterimol/B2: 3.45431	Sterimol/B3: 4.86123
Sterimol/B4: 8.3052	Sterimol/L: 15.2007

Surface and Volume Properties
Accessible surface: 571.106	Positive charged surface: 336.32	Negative charged surface: 234.786	Volume: 333.125
Hydrophobic surface: 515.653	Hydrophilic surface: 55.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.