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


NCID-ZINC04933544

 MMsINC code: MMs02416602
Type: Neutral
Formula: C25H30O7
SMILES:   O1CC(=CC1=O)C1CC2OC23C2C(CCC13C)C1(C3(OC3C2)CC(OC(=O)C)CC1)C
=O
InChI:   InChI=1/C25H30O7/c1-13(27)30-15-3-6-23(12-26)16-4-5-22(2)17(14-7-21(28)29-11-14)8-20-25(22,32-20)18(16)9-19-24(23,10-15)31-19/h7,12,15-20H,3-6,8-11H2,1-2H3/t15-,16-,17+,18+,19-,20-,22+,23-,24-,25-/m0/s1

Download   format file 
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)=117.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.508 g/mol  logS: -3.83348  SlogP: 2.5018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626332  Sterimol/B1: 3.43864  Sterimol/B2: 3.60302  Sterimol/B3: 4.02056
  Sterimol/B4: 5.8456  Sterimol/L: 19.7779 
 
 Surface and Volume Properties
  Accessible surface: 633.414  Positive charged surface: 392.606  Negative charged surface: 240.808  Volume: 403.125
  Hydrophobic surface: 434.777  Hydrophilic surface: 198.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.