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


AURORAFEINCHEMIE-ZINC04044137

 MMsINC code: MMs00464290
Type: Neutral
Formula: C23H32O7
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)C(O)=O
InChI:   InChI=1/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14-,15-,16-,17-,20+,21+,22+,23-/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)=180.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.502 g/mol  logS: -2.5942  SlogP: 1.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189576  Sterimol/B1: 2.92536  Sterimol/B2: 3.23364  Sterimol/B3: 5.94925
  Sterimol/B4: 6.99092  Sterimol/L: 15.4434 
 
 Surface and Volume Properties
  Accessible surface: 576.26  Positive charged surface: 395.243  Negative charged surface: 181.017  Volume: 379
  Hydrophobic surface: 318.588  Hydrophilic surface: 257.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00464291
AURORAFEINCHEMIE-ZINC04044137