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


PUBCHEM-ZINC05766620

 MMsINC code: MMs03379687
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C)C
InChI:   InChI=1/C21H32O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h14,16-17,23H,5-12H2,1-4H3/t14-,16-,17+,19+,20+,21+/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)=129.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.80823  SlogP: 4.6594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213128  Sterimol/B1: 2.72537  Sterimol/B2: 2.81929  Sterimol/B3: 5.60087
  Sterimol/B4: 6.10844  Sterimol/L: 13.7619 
 
 Surface and Volume Properties
  Accessible surface: 516.642  Positive charged surface: 359.391  Negative charged surface: 157.251  Volume: 330.375
  Hydrophobic surface: 393.125  Hydrophilic surface: 123.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.