MMsINC Database Search


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

MMsINC code: MMs01658015

Type: Neutral
Formula: C₂₂H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1ccc(cc1)CN1CCCC1=O

InChI:

InChI=1/C22H23FN2O4/c23-19-9-5-16(6-10-19)11-12-24-20(26)15-29-22(28)18-7-3-17(4-8-18)14-25-13-1-2-21(25)27/h3-10H,1-2,11-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.501 kcal/mol

Physical Properties
Molecular Weight: 398.434 g/mol	logS: -4.3362	SlogP: 2.73017	Reactive groups: 0

Topological Properties
Globularity: 0.0339685	Sterimol/B1: 2.80529	Sterimol/B2: 3.67777	Sterimol/B3: 5.00818
Sterimol/B4: 6.03001	Sterimol/L: 22.3155

Surface and Volume Properties
Accessible surface: 708.597	Positive charged surface: 447.509	Negative charged surface: 261.088	Volume: 377
Hydrophobic surface: 572.506	Hydrophilic surface: 136.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.