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


IBS-ZINC04027327

 MMsINC code: MMs01875258
Type: Neutral
Formula: C20H20N2O4
SMILES:   O(CC)c1ccc(cc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H20N2O4/c1-2-26-17-8-7-11(9-16(17)23)18-19-13(10-15(22-18)20(24)25)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-23H,2,10H2,1H3,(H,24,25)/t15-,18+/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)=99.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -3.53145  SlogP: 3.05597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990916  Sterimol/B1: 2.53274  Sterimol/B2: 3.60374  Sterimol/B3: 5.18664
  Sterimol/B4: 7.81886  Sterimol/L: 16.6553 
 
 Surface and Volume Properties
  Accessible surface: 602.179  Positive charged surface: 375.75  Negative charged surface: 221.26  Volume: 327.5
  Hydrophobic surface: 397.209  Hydrophilic surface: 204.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.