MMsINC Database Search


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

MMsINC code: MMs02195949

Type: Neutral
Formula: C₁₈H₁₅FO₃

SMILES:

Fc1ccc(cc1)C1=COc2c(cc(CCC)c(O)c2)C1=O

InChI:

InChI=1/C18H15FO3/c1-2-3-12-8-14-17(9-16(12)20)22-10-15(18(14)21)11-4-6-13(19)7-5-11/h4-10,20H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0162 kcal/mol

Physical Properties
Molecular Weight: 298.313 g/mol	logS: -5.38322	SlogP: 4.09997	Reactive groups: 1

Topological Properties
Globularity: 0.0302109	Sterimol/B1: 2.58378	Sterimol/B2: 2.68795	Sterimol/B3: 3.01527
Sterimol/B4: 6.49885	Sterimol/L: 16.9143

Surface and Volume Properties
Accessible surface: 529.013	Positive charged surface: 291.321	Negative charged surface: 237.692	Volume: 278.875
Hydrophobic surface: 438.289	Hydrophilic surface: 90.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.