MMsINC Database Search


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

MMsINC code: MMs02855688

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

Oc1c(C(OCC=C)=O)c(C)c(cc1C(C)C)CC=C

InChI:

InChI=1/C17H22O3/c1-6-8-13-10-14(11(3)4)16(18)15(12(13)5)17(19)20-9-7-2/h6-7,10-11,18H,1-2,8-9H2,3-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8223 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -5.03733	SlogP: 3.89529	Reactive groups: 0

Topological Properties
Globularity: 0.128991	Sterimol/B1: 2.71155	Sterimol/B2: 3.81502	Sterimol/B3: 4.87317
Sterimol/B4: 6.8085	Sterimol/L: 14.1686

Surface and Volume Properties
Accessible surface: 563.161	Positive charged surface: 349.652	Negative charged surface: 213.509	Volume: 291
Hydrophobic surface: 350.085	Hydrophilic surface: 213.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.