MMsINC Database Search


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

MMsINC code: MMs00529562

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2c(ccc(OCC=C)c2)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C17H20O3/c1-4-6-7-15-12(3)14-9-8-13(19-10-5-2)11-16(14)20-17(15)18/h5,8-9,11H,2,4,6-7,10H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3152 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.21062	SlogP: 4.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0470769	Sterimol/B1: 2.10391	Sterimol/B2: 3.91015	Sterimol/B3: 4.64531
Sterimol/B4: 4.91509	Sterimol/L: 18.7676

Surface and Volume Properties
Accessible surface: 540.148	Positive charged surface: 336.227	Negative charged surface: 203.921	Volume: 282.125
Hydrophobic surface: 395.38	Hydrophilic surface: 144.768

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.