MMsINC Database Search


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

MMsINC code: MMs02813680

Type: Neutral
Formula: C₁₉H₂₈O₄

SMILES:

O(C)c1c(O)c(C\C=C(/CCC=C(C)C)\C)c(C)c(O)c1OC

InChI:

InChI=1/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.262 kcal/mol

Physical Properties
Molecular Weight: 320.429 g/mol	logS: -4.59503	SlogP: 4.65859	Reactive groups: 0

Topological Properties
Globularity: 0.118239	Sterimol/B1: 2.08897	Sterimol/B2: 2.94884	Sterimol/B3: 5.85018
Sterimol/B4: 8.26546	Sterimol/L: 16.9778

Surface and Volume Properties
Accessible surface: 613.532	Positive charged surface: 461.909	Negative charged surface: 151.623	Volume: 338.75
Hydrophobic surface: 526.289	Hydrophilic surface: 87.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.