MMsINC Database Search


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

MMsINC code: MMs03463133

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(CC(C)C)c2ccccc2)C1=O

InChI:

InChI=1/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.971 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.78857	SlogP: 5.7935	Reactive groups: 0

Topological Properties
Globularity: 0.217038	Sterimol/B1: 2.67128	Sterimol/B2: 3.65014	Sterimol/B3: 5.27875
Sterimol/B4: 8.45604	Sterimol/L: 13.8667

Surface and Volume Properties
Accessible surface: 575.459	Positive charged surface: 373.718	Negative charged surface: 201.742	Volume: 347.625
Hydrophobic surface: 480.976	Hydrophilic surface: 94.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.