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


NCID-ZINC05339087

 MMsINC code: MMs02452260
Type: Neutral
Formula: C23H36O4
SMILES:   OC1CC2CCC3C4CCC(C(CC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
InChI:   InChI=1/C23H36O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-19,24H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15+,16-,17+,18+,19-,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)=185.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -5.01592  SlogP: 4.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139829  Sterimol/B1: 2.5746  Sterimol/B2: 3.56713  Sterimol/B3: 5.27563
  Sterimol/B4: 5.42681  Sterimol/L: 16.7167 
 
 Surface and Volume Properties
  Accessible surface: 576.344  Positive charged surface: 395.708  Negative charged surface: 180.636  Volume: 373.5
  Hydrophobic surface: 363.951  Hydrophilic surface: 212.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02452261
NCID-ZINC05339087