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


IBS-ZINC02102948

 MMsINC code: MMs01785489
Type: Neutral
Formula: C21H23NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CC)C(O)=O)C1=O
InChI:   InChI=1/C21H23NO6/c1-5-16(20(24)25)22-17(23)7-6-13-11(3)15-8-14-10(2)9-27-18(14)12(4)19(15)28-21(13)26/h8-9,16H,5-7H2,1-4H3,(H,22,23)(H,24,25)/t16-/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)=80.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -5.33849  SlogP: 3.50174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404676  Sterimol/B1: 2.4268  Sterimol/B2: 2.5893  Sterimol/B3: 4.6778
  Sterimol/B4: 7.69692  Sterimol/L: 18.942 
 
 Surface and Volume Properties
  Accessible surface: 659.39  Positive charged surface: 397.108  Negative charged surface: 255.911  Volume: 359.375
  Hydrophobic surface: 460.893  Hydrophilic surface: 198.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01785490
IBS-ZINC02102948