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


PUBCHEM-ZINC06468912

 MMsINC code: MMs03750503
Type: Neutral
Formula: C25H40O5
SMILES:   O(C(=O)C)C1CC2CCC3C(C2(CC1)C)C(O)CC1(C3CCC1C(C(OC)=O)C)C
InChI:   InChI=1/C25H40O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)22(18)21(27)13-25(19,20)4/h14,16-22,27H,6-13H2,1-5H3/t14-,16+,17+,18-,19+,20+,21+,22+,24+,25-/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)=229.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.59 g/mol  logS: -5.63691  SlogP: 4.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13436  Sterimol/B1: 2.20844  Sterimol/B2: 5.31356  Sterimol/B3: 5.74122
  Sterimol/B4: 6.54785  Sterimol/L: 17.0083 
 
 Surface and Volume Properties
  Accessible surface: 654.406  Positive charged surface: 488.182  Negative charged surface: 166.225  Volume: 415.625
  Hydrophobic surface: 516.282  Hydrophilic surface: 138.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.