MMsINC Database Search


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

MMsINC code: MMs01430749

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C18H18FNO4/c1-12(14-6-8-16(19)9-7-14)20-17(22)11-24-18(23)15-4-2-13(10-21)3-5-15/h2-9,12,21H,10-11H2,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.454 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.10029	SlogP: 2.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0345558	Sterimol/B1: 2.11454	Sterimol/B2: 2.2846	Sterimol/B3: 5.39883
Sterimol/B4: 5.60384	Sterimol/L: 20.0661

Surface and Volume Properties
Accessible surface: 606.716	Positive charged surface: 352.855	Negative charged surface: 253.861	Volume: 309.875
Hydrophobic surface: 445.562	Hydrophilic surface: 161.154

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

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.