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


CHEMBRIDGE-ZINC03889436

 MMsINC code: MMs00756637
Type: Tautomer
Formula: C24H30O5
SMILES:   O(C)c1cc(ccc1)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)(C)C
InChI:   InChI=1/C24H30O5/c1-23(2)10-16(25)21(17(26)11-23)20(14-7-6-8-15(9-14)29-5)22-18(27)12-24(3,4)13-19(22)28/h6-9,20-21,27H,10-13H2,1-5H3/t20-/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)=129.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -4.57465  SlogP: 4.5544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177787  Sterimol/B1: 2.10559  Sterimol/B2: 4.19185  Sterimol/B3: 4.22907
  Sterimol/B4: 12.0247  Sterimol/L: 14.1849 
 
 Surface and Volume Properties
  Accessible surface: 629.033  Positive charged surface: 428.858  Negative charged surface: 200.175  Volume: 387.875
  Hydrophobic surface: 489.754  Hydrophilic surface: 139.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00756636
CHEMBRIDGE-ZINC03889436