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


NCID-ZINC05607947

 MMsINC code: MMs02480225
Type: Neutral
Formula: C21H32O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C21H32O3/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12-10-18(23)24-19(12)21/h12-17,19,22H,3-11H2,1-2H3/t12-,13-,14-,15+,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)=162.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -5.16845  SlogP: 3.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113787  Sterimol/B1: 1.969  Sterimol/B2: 3.97842  Sterimol/B3: 4.74737
  Sterimol/B4: 5.8337  Sterimol/L: 16.5525 
 
 Surface and Volume Properties
  Accessible surface: 532.264  Positive charged surface: 386.139  Negative charged surface: 146.125  Volume: 332.5
  Hydrophobic surface: 384.036  Hydrophilic surface: 148.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.