MMsINC Database Search


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

MMsINC code: MMs03533278

Type: Neutral
Formula: C₂₃H₂₂FNO₅

SMILES:

Fc1ccc(cc1)CCn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C23H22FNO5/c1-14-11-20(15(2)25(14)10-9-16-3-5-17(24)6-4-16)22(28)13-30-23(29)19-8-7-18(26)12-21(19)27/h3-8,11-12,26-27H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9481 kcal/mol

Physical Properties
Molecular Weight: 411.429 g/mol	logS: -4.23032	SlogP: 4.20401	Reactive groups: 0

Topological Properties
Globularity: 0.0116038	Sterimol/B1: 2.34661	Sterimol/B2: 3.03184	Sterimol/B3: 3.05152
Sterimol/B4: 7.77225	Sterimol/L: 22.7014

Surface and Volume Properties
Accessible surface: 697.14	Positive charged surface: 398.025	Negative charged surface: 299.115	Volume: 383.75
Hydrophobic surface: 534.83	Hydrophilic surface: 162.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.