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


CHEMDIV-ZINC06770073

 MMsINC code: MMs01018798
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCCC1CN1Cc2c(c(ccc2)C(=O)Nc2cc(OC)ccc2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-26-16-7-3-6-15(11-16)22-20(24)18-9-2-5-14-12-23(21(25)19(14)18)13-17-8-4-10-27-17/h2-3,5-7,9,11,17H,4,8,10,12-13H2,1H3,(H,22,24)/t17-/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)=110.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.26281  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056104  Sterimol/B1: 2.32048  Sterimol/B2: 2.48396  Sterimol/B3: 4.92042
  Sterimol/B4: 10.1661  Sterimol/L: 17.1975 
 
 Surface and Volume Properties
  Accessible surface: 642.5  Positive charged surface: 468.854  Negative charged surface: 173.645  Volume: 348.125
  Hydrophobic surface: 567.094  Hydrophilic surface: 75.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.