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


NCID-ZINC04805158

 MMsINC code: MMs02409005
Type: Neutral
Formula: C23H32O3
SMILES:   O1C(CCC1=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C23H32O3/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(20-7-8-21(25)26-20)23(17,2)12-10-18(16)22/h13,16-20H,3-12H2,1-2H3/t16-,17+,18-,19-,20+,22-,23-/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)=119.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -6.63744  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14258  Sterimol/B1: 1.969  Sterimol/B2: 4.51306  Sterimol/B3: 4.57608
  Sterimol/B4: 6.15122  Sterimol/L: 15.9919 
 
 Surface and Volume Properties
  Accessible surface: 558.667  Positive charged surface: 371.895  Negative charged surface: 186.771  Volume: 357.5
  Hydrophobic surface: 416.492  Hydrophilic surface: 142.175
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.