MMsINC Database Search


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

MMsINC code: MMs00745113

Type: Neutral
Formula: C₁₈H₂₁FO₃

SMILES:

Fc1ccc(OCCCCOc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H21FO3/c1-2-20-16-9-11-18(12-10-16)22-14-4-3-13-21-17-7-5-15(19)6-8-17/h5-12H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3176 kcal/mol

Physical Properties
Molecular Weight: 304.361 g/mol	logS: -4.35609	SlogP: 4.4624	Reactive groups: 0

Topological Properties
Globularity: 0.00709359	Sterimol/B1: 2.37459	Sterimol/B2: 2.38007	Sterimol/B3: 3.07455
Sterimol/B4: 5.87621	Sterimol/L: 21.7377

Surface and Volume Properties
Accessible surface: 613.623	Positive charged surface: 394.19	Negative charged surface: 219.433	Volume: 305.625
Hydrophobic surface: 570.343	Hydrophilic surface: 43.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.