MMsINC Database Search


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

MMsINC code: MMs02100901

Type: Neutral
Formula: C₁₆H₁₅FO₃

SMILES:

Fc1cc(OC(C(OC)=O)C)ccc1-c1ccccc1

InChI:

InChI=1/C16H15FO3/c1-11(16(18)19-2)20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5487 kcal/mol

Physical Properties
Molecular Weight: 274.291 g/mol	logS: -4.892	SlogP: 3.433	Reactive groups: 0

Topological Properties
Globularity: 0.0405439	Sterimol/B1: 2.20124	Sterimol/B2: 2.46467	Sterimol/B3: 3.89801
Sterimol/B4: 5.28459	Sterimol/L: 17.3943

Surface and Volume Properties
Accessible surface: 519.443	Positive charged surface: 312.294	Negative charged surface: 201.674	Volume: 260.375
Hydrophobic surface: 456.348	Hydrophilic surface: 63.095

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.