MMsINC Database Search


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

MMsINC code: MMs01571206

Type: Neutral
Formula: C₂₂H₂₄FNO₅

SMILES:

Fc1ccc(cc1)COc1ccccc1C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C22H24FNO5/c1-15-11-24(12-16(2)29-15)21(25)14-28-22(26)19-5-3-4-6-20(19)27-13-17-7-9-18(23)10-8-17/h3-10,15-16H,11-14H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.132 kcal/mol

Physical Properties
Molecular Weight: 401.434 g/mol	logS: -4.89235	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.051388	Sterimol/B1: 2.19998	Sterimol/B2: 5.10743	Sterimol/B3: 6.54162
Sterimol/B4: 7.3797	Sterimol/L: 16.2882

Surface and Volume Properties
Accessible surface: 699.373	Positive charged surface: 438.187	Negative charged surface: 261.186	Volume: 377.375
Hydrophobic surface: 579.215	Hydrophilic surface: 120.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.