MMsINC Database Search


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

MMsINC code: MMs00703007

Type: Neutral
Formula: C₂₂H₂₆O₃

SMILES:

O1c2cc(OC\C=C(/CCC=C(C)C)\C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C22H26O3/c1-15(2)6-4-7-16(3)12-13-24-17-10-11-19-18-8-5-9-20(18)22(23)25-21(19)14-17/h6,10-12,14H,4-5,7-9,13H2,1-3H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9694 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -6.5928	SlogP: 5.6146	Reactive groups: 0

Topological Properties
Globularity: 0.0186757	Sterimol/B1: 2.86541	Sterimol/B2: 3.08189	Sterimol/B3: 3.4975
Sterimol/B4: 7.12506	Sterimol/L: 20.6104

Surface and Volume Properties
Accessible surface: 654.905	Positive charged surface: 426.954	Negative charged surface: 227.951	Volume: 352.125
Hydrophobic surface: 557.46	Hydrophilic surface: 97.445

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.