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


ENAMINE-ZINC03450345

 MMsINC code: MMs01450048
Type: Neutral
Formula: C17H17NO5
SMILES:   o1c2c(cccc2)c(COC)c1C(OCc1c(noc1C)C)=O
InChI:   InChI=1/C17H17NO5/c1-10-13(11(2)23-18-10)9-21-17(19)16-14(8-20-3)12-6-4-5-7-15(12)22-16/h4-7H,8-9H2,1-3H3

Download   format file 
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)=62.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -4.52209  SlogP: 4.07384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134387  Sterimol/B1: 2.26847  Sterimol/B2: 5.55357  Sterimol/B3: 5.99554
  Sterimol/B4: 6.95938  Sterimol/L: 15.1413 
 
 Surface and Volume Properties
  Accessible surface: 582.125  Positive charged surface: 364.335  Negative charged surface: 212.619  Volume: 298.5
  Hydrophobic surface: 498.932  Hydrophilic surface: 83.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.