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


NCID-ZINC04982941

 MMsINC code: MMs02423480
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C
InChI:   InChI=1/C22H32O3/c1-13-11-15-12-16(24)7-9-21(15,3)18-8-10-22(4)17(20(13)18)5-6-19(22)25-14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,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)=107.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.59736  SlogP: 4.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198787  Sterimol/B1: 2.16063  Sterimol/B2: 2.97942  Sterimol/B3: 4.96479
  Sterimol/B4: 8.51268  Sterimol/L: 14.4674 
 
 Surface and Volume Properties
  Accessible surface: 560.57  Positive charged surface: 373.876  Negative charged surface: 186.694  Volume: 355.125
  Hydrophobic surface: 430.606  Hydrophilic surface: 129.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.