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


ENAMINE-ZINC06280713

 MMsINC code: MMs01660510
Type: Neutral
Formula: C24H29NO6
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)\C=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C24H29NO6/c1-16-12-21(17(2)25(16)14-20-6-5-11-30-20)22(26)15-31-24(27)10-7-18-13-19(28-3)8-9-23(18)29-4/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3/b10-7+/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)=114.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.497 g/mol  logS: -4.13147  SlogP: 4.00684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207398  Sterimol/B1: 2.50923  Sterimol/B2: 3.22696  Sterimol/B3: 4.66615
  Sterimol/B4: 9.27711  Sterimol/L: 21.639 
 
 Surface and Volume Properties
  Accessible surface: 764.871  Positive charged surface: 548.887  Negative charged surface: 215.984  Volume: 421.25
  Hydrophobic surface: 668.645  Hydrophilic surface: 96.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.