MMsINC Database Search


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

MMsINC code: MMs01966811

Type: Neutral
Formula: C₂₀H₂₀FNO₅

SMILES:

Fc1ccc(cc1)CNC(=O)COc1cc(O)c2c(OC(CC2=O)(C)C)c1

InChI:

InChI=1/C20H20FNO5/c1-20(2)9-16(24)19-15(23)7-14(8-17(19)27-20)26-11-18(25)22-10-12-3-5-13(21)6-4-12/h3-8,23H,9-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8866 kcal/mol

Physical Properties
Molecular Weight: 373.38 g/mol	logS: -4.34923	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.0347659	Sterimol/B1: 2.65683	Sterimol/B2: 3.25866	Sterimol/B3: 4.0723
Sterimol/B4: 6.25922	Sterimol/L: 20.5065

Surface and Volume Properties
Accessible surface: 638.901	Positive charged surface: 384.552	Negative charged surface: 254.349	Volume: 339.25
Hydrophobic surface: 459.255	Hydrophilic surface: 179.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.