MMsINC Database Search


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

MMsINC code: MMs00015084

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

OC(=O)\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C

InChI:

InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9694 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -7.59743	SlogP: 5.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0559853	Sterimol/B1: 2.16637	Sterimol/B2: 2.41881	Sterimol/B3: 5.31547
Sterimol/B4: 6.41211	Sterimol/L: 18.9991

Surface and Volume Properties
Accessible surface: 595.378	Positive charged surface: 378.756	Negative charged surface: 216.622	Volume: 329.375
Hydrophobic surface: 468.294	Hydrophilic surface: 127.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00015085
ACROSORGANICS-ZINC03792791