MMsINC Database Search


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

MMsINC code: MMs01377393

Type: Neutral
Formula: C₁₈H₁₇FO₃

SMILES:

Fc1cc(ccc1)C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C18H17FO3/c1-11-7-13(3)16(8-12(11)2)17(20)10-22-18(21)14-5-4-6-15(19)9-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.708 kcal/mol

Physical Properties
Molecular Weight: 300.329 g/mol	logS: -5.5826	SlogP: 3.79066	Reactive groups: 0

Topological Properties
Globularity: 0.00858944	Sterimol/B1: 2.46746	Sterimol/B2: 2.51598	Sterimol/B3: 4.37594
Sterimol/B4: 5.29973	Sterimol/L: 17.5579

Surface and Volume Properties
Accessible surface: 551.116	Positive charged surface: 305.116	Negative charged surface: 246	Volume: 286.875
Hydrophobic surface: 487.669	Hydrophilic surface: 63.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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.