MMsINC Database Search


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

MMsINC code: MMs01580346

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)COC(=O)c1ccc(O)cc1)CC

InChI:

InChI=1/C20H21FN2O5/c1-2-23(12-18(25)22-11-14-3-7-16(21)8-4-14)19(26)13-28-20(27)15-5-9-17(24)10-6-15/h3-10,24H,2,11-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2239 kcal/mol

Physical Properties
Molecular Weight: 388.395 g/mol	logS: -4.0339	SlogP: 2.1194	Reactive groups: 0

Topological Properties
Globularity: 0.0260682	Sterimol/B1: 2.25901	Sterimol/B2: 2.48649	Sterimol/B3: 4.28084
Sterimol/B4: 9.27845	Sterimol/L: 20.9681

Surface and Volume Properties
Accessible surface: 693.627	Positive charged surface: 406.064	Negative charged surface: 287.563	Volume: 358.375
Hydrophobic surface: 501.815	Hydrophilic surface: 191.812

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.