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


ENAMINE-ZINC05203864

 MMsINC code: MMs01596038
Type: Neutral
Formula: C21H25NO5
SMILES:   Oc1c2c(cccc2)c(O)cc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H25NO5/c1-12-6-5-9-17(13(12)2)22-19(24)11-27-21(26)16-10-18(23)14-7-3-4-8-15(14)20(16)25/h3-4,7-8,10,12-13,17,23,25H,5-6,9,11H2,1-2H3,(H,22,24)/t12-,13-,17+/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)=100.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -5.28129  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256073  Sterimol/B1: 2.4796  Sterimol/B2: 4.09915  Sterimol/B3: 4.96578
  Sterimol/B4: 4.99778  Sterimol/L: 20.4643 
 
 Surface and Volume Properties
  Accessible surface: 634.586  Positive charged surface: 418.579  Negative charged surface: 206.71  Volume: 354.125
  Hydrophobic surface: 445.735  Hydrophilic surface: 188.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.