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


ENAMINE-ZINC04871268

 MMsINC code: MMs01561036
Type: Neutral
Formula: C21H19NO7
SMILES:   O1CCOC=C1C(OC(C(=O)Nc1cc2oc3c(c2cc1OC)cccc3)C)=O
InChI:   InChI=1/C21H19NO7/c1-12(28-21(24)19-11-26-7-8-27-19)20(23)22-15-10-17-14(9-18(15)25-2)13-5-3-4-6-16(13)29-17/h3-6,9-12H,7-8H2,1-2H3,(H,22,23)/t12-/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)=116.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -6.19342  SlogP: 3.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195859  Sterimol/B1: 2.51034  Sterimol/B2: 3.66919  Sterimol/B3: 3.82521
  Sterimol/B4: 8.4952  Sterimol/L: 20.0583 
 
 Surface and Volume Properties
  Accessible surface: 675.567  Positive charged surface: 439.705  Negative charged surface: 223.652  Volume: 354.625
  Hydrophobic surface: 546.77  Hydrophilic surface: 128.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.