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


AURORAFEINCHEMIE-ZINC02157669

 MMsINC code: MMs00451894
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NC(C(CC)C)C(O)=O)C1=O
InChI:   InChI=1/C22H25NO6/c1-5-11(2)20(21(25)26)23-19(24)7-6-14-13(4)16-8-15-12(3)10-28-17(15)9-18(16)29-22(14)27/h8-11,20H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t11-,20+/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)=84.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -5.89501  SlogP: 3.82942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509224  Sterimol/B1: 2.46401  Sterimol/B2: 3.14153  Sterimol/B3: 4.60832
  Sterimol/B4: 8.42478  Sterimol/L: 18.6643 
 
 Surface and Volume Properties
  Accessible surface: 677.477  Positive charged surface: 393.235  Negative charged surface: 279.02  Volume: 373.125
  Hydrophobic surface: 461.955  Hydrophilic surface: 215.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451895
AURORAFEINCHEMIE-ZINC02157669