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


NCID-ZINC00643092

 MMsINC code: MMs02217791
Type: Neutral
Formula: C25H42O4
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(OC)=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22+,24-,25+/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)=169.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -6.98963  SlogP: 4.5663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200668  Sterimol/B1: 2.41241  Sterimol/B2: 4.77249  Sterimol/B3: 6.81413
  Sterimol/B4: 6.98751  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 639.207  Positive charged surface: 494.679  Negative charged surface: 144.528  Volume: 414.625
  Hydrophobic surface: 473.646  Hydrophilic surface: 165.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.