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


NCID-ZINC00642079

 MMsINC code: MMs02217774
Type: Neutral
Formula: C23H28O3
SMILES:   OC1=C(CCCC2CC3C(CC2)CCCC3)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C23H28O3/c24-21-18-9-3-4-10-19(18)22(25)23(26)20(21)11-5-6-15-12-13-16-7-1-2-8-17(16)14-15/h3-4,9-10,15-17,26H,1-2,5-8,11-14H2/t15-,16-,17-/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)=59.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.474 g/mol  logS: -8.31895  SlogP: 5.6545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071275  Sterimol/B1: 2.48379  Sterimol/B2: 2.70024  Sterimol/B3: 5.34974
  Sterimol/B4: 6.23413  Sterimol/L: 19.1031 
 
 Surface and Volume Properties
  Accessible surface: 620.468  Positive charged surface: 429.435  Negative charged surface: 191.033  Volume: 359.375
  Hydrophobic surface: 519.969  Hydrophilic surface: 100.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.