MMsINC Database Search


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

MMsINC code: MMs01317465

Type: Neutral
Formula: C₁₈H₁₇FO₃

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H17FO3/c1-2-16(13-6-4-3-5-7-13)18(21)22-12-17(20)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.561 kcal/mol

Physical Properties
Molecular Weight: 300.329 g/mol	logS: -4.9393	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0447164	Sterimol/B1: 2.23624	Sterimol/B2: 2.88553	Sterimol/B3: 4.20269
Sterimol/B4: 6.82939	Sterimol/L: 17.0917

Surface and Volume Properties
Accessible surface: 556.126	Positive charged surface: 310.971	Negative charged surface: 245.156	Volume: 289.5
Hydrophobic surface: 471.711	Hydrophilic surface: 84.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.