MMsINC Database Search


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

MMsINC code: MMs00555206

Type: Neutral
Formula: C₂₁H₁₇FN₂O₄

SMILES:

Fc1ccc(cc1)COc1ccccc1\C=C/1\C(=O)N(CC=C)C(=O)NC\1=O

InChI:

InChI=1/C21H17FN2O4/c1-2-11-24-20(26)17(19(25)23-21(24)27)12-15-5-3-4-6-18(15)28-13-14-7-9-16(22)10-8-14/h2-10,12H,1,11,13H2,(H,23,25,27)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9061 kcal/mol

Physical Properties
Molecular Weight: 380.375 g/mol	logS: -5.3146	SlogP: 3.3189	Reactive groups: 0

Topological Properties
Globularity: 0.0837926	Sterimol/B1: 3.07701	Sterimol/B2: 4.88817	Sterimol/B3: 5.03642
Sterimol/B4: 6.40659	Sterimol/L: 17.577

Surface and Volume Properties
Accessible surface: 637.819	Positive charged surface: 355.227	Negative charged surface: 282.591	Volume: 344.875
Hydrophobic surface: 452.312	Hydrophilic surface: 185.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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.