MMsINC Database Search


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

MMsINC code: MMs00592527

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCC(OC)=O)C(C)(C)C

InChI:

InChI=1/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.346 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -4.76031	SlogP: 4.09277	Reactive groups: 1

Topological Properties
Globularity: 0.104642	Sterimol/B1: 2.42953	Sterimol/B2: 3.26162	Sterimol/B3: 3.86237
Sterimol/B4: 9.76642	Sterimol/L: 14.2868

Surface and Volume Properties
Accessible surface: 573.271	Positive charged surface: 406.771	Negative charged surface: 166.5	Volume: 316.5
Hydrophobic surface: 414.672	Hydrophilic surface: 158.599

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.