MMsINC Database Search


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

MMsINC code: MMs01548640

Type: Neutral
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)C(Oc1cc2OC(=O)C=Cc2cc1)C)C

InChI:

InChI=1/C20H18FNO4/c1-12(14-3-7-16(21)8-4-14)22-20(24)13(2)25-17-9-5-15-6-10-19(23)26-18(15)11-17/h3-13H,1-2H3,(H,22,24)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1044 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -5.71125	SlogP: 3.4981	Reactive groups: 0

Topological Properties
Globularity: 0.0645607	Sterimol/B1: 2.36347	Sterimol/B2: 3.07522	Sterimol/B3: 4.70607
Sterimol/B4: 7.39114	Sterimol/L: 17.5716

Surface and Volume Properties
Accessible surface: 611.695	Positive charged surface: 320.554	Negative charged surface: 291.141	Volume: 326.375
Hydrophobic surface: 467.484	Hydrophilic surface: 144.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.