logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MDPI-ZINC03843660

 MMsINC code: MMs02177050
Type: Neutral
Formula: C23H36O3
SMILES:   O1CCOC1(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C23H36O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h4,16-20,24H,5-14H2,1-3H3/t16-,17+,18-,19-,20-,21-,22+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=161.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -5.96669  SlogP: 4.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201329  Sterimol/B1: 2.21084  Sterimol/B2: 3.43995  Sterimol/B3: 5.03117
  Sterimol/B4: 7.41856  Sterimol/L: 14.3128 
 
 Surface and Volume Properties
  Accessible surface: 557.435  Positive charged surface: 439.596  Negative charged surface: 117.84  Volume: 369
  Hydrophobic surface: 451.096  Hydrophilic surface: 106.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.