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


ANALYTICONDISCOVERY-ZINC04236971

 MMsINC code: MMs00032805
Type: Neutral
Formula: C23H33NO6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C
InChI:   InChI=1/C23H33NO6/c1-22-8-7-20(27)23(2,12-25)19(22)6-4-16(26)15(22)10-21(28)24-11-14-3-5-17-18(9-14)30-13-29-17/h3,5,9,15-16,19-20,25-27H,4,6-8,10-13H2,1-2H3,(H,24,28)/t15-,16-,19-,20-,22+,23+/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)=200.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.518 g/mol  logS: -2.88748  SlogP: 2.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104753  Sterimol/B1: 2.24772  Sterimol/B2: 4.41471  Sterimol/B3: 5.5923
  Sterimol/B4: 6.14166  Sterimol/L: 19.193 
 
 Surface and Volume Properties
  Accessible surface: 661.047  Positive charged surface: 489.792  Negative charged surface: 171.255  Volume: 395.125
  Hydrophobic surface: 417.399  Hydrophilic surface: 243.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.