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


MDPI-ZINC03843801

 MMsINC code: MMs02177143
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C#C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17+,18-,19+,20-,21+/m1/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)=121.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.53538  SlogP: 3.67441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169288  Sterimol/B1: 2.14476  Sterimol/B2: 3.2953  Sterimol/B3: 5.22141
  Sterimol/B4: 6.05891  Sterimol/L: 14.3327 
 
 Surface and Volume Properties
  Accessible surface: 522.063  Positive charged surface: 362.591  Negative charged surface: 159.471  Volume: 328.625
  Hydrophobic surface: 404.564  Hydrophilic surface: 117.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.