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


NCID-ZINC05161183

 MMsINC code: MMs02445545
Type: Neutral
Formula: C23H32O4
SMILES:   O1CC(=CC1=O)C1=CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3/t15-,16+,18-,19+,21+,22-,23-/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)=140.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.3821  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110353  Sterimol/B1: 2.72305  Sterimol/B2: 2.85075  Sterimol/B3: 4.76084
  Sterimol/B4: 6.66363  Sterimol/L: 16.6172 
 
 Surface and Volume Properties
  Accessible surface: 563.86  Positive charged surface: 386.43  Negative charged surface: 177.43  Volume: 364.625
  Hydrophobic surface: 357.817  Hydrophilic surface: 206.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.