MMsINC Database Search


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

MMsINC code: MMs01611160

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17F3N2O4/c1-26-13-6-3-10(7-14(13)27-2)8-15(24)22-9-16(25)23-12-5-4-11(19)17(20)18(12)21/h3-7H,8-9H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.881 kcal/mol

Physical Properties
Molecular Weight: 382.338 g/mol	logS: -4.57461	SlogP: 2.41847	Reactive groups: 0

Topological Properties
Globularity: 0.0429435	Sterimol/B1: 2.42495	Sterimol/B2: 2.89416	Sterimol/B3: 4.46045
Sterimol/B4: 7.15421	Sterimol/L: 20.722

Surface and Volume Properties
Accessible surface: 639.19	Positive charged surface: 416.676	Negative charged surface: 222.514	Volume: 325.75
Hydrophobic surface: 529.688	Hydrophilic surface: 109.502

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.