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


NCID-ZINC04801887

 MMsINC code: MMs02407140
Type: Ionized
Formula: C14H20NO5+
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C([NH3+])C1OC
InChI:   InChI=1/C14H19NO5/c1-17-14-10(15)11(16)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14,16H,7,15H2,1H3/p+1/t9-,10-,11-,12-,13-,14+/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)=68.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.316 g/mol  logS: -1.45257  SlogP: -0.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121361  Sterimol/B1: 2.26963  Sterimol/B2: 3.23536  Sterimol/B3: 4.86547
  Sterimol/B4: 6.55033  Sterimol/L: 14.5996 
 
 Surface and Volume Properties
  Accessible surface: 502.195  Positive charged surface: 380.261  Negative charged surface: 121.934  Volume: 263
  Hydrophobic surface: 382.269  Hydrophilic surface: 119.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:  
   
Parent related molecule:


MMs02407139
NCID-ZINC04801887