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


COMGENEX-ZINC06713150

 MMsINC code: MMs01192279
Type: Neutral
Formula: C15H17NO4
SMILES:   O(CC=C)c1c2cc(n(c2ccc1)CCOC)C(O)=O
InChI:   InChI=1/C15H17NO4/c1-3-8-20-14-6-4-5-12-11(14)10-13(15(17)18)16(12)7-9-19-2/h3-6,10H,1,7-9H2,2H3,(H,17,18)

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)=47.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.38036  SlogP: 2.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592843  Sterimol/B1: 2.1823  Sterimol/B2: 3.83364  Sterimol/B3: 4.4003
  Sterimol/B4: 6.82511  Sterimol/L: 16.7815 
 
 Surface and Volume Properties
  Accessible surface: 530.027  Positive charged surface: 350.23  Negative charged surface: 174.572  Volume: 267.875
  Hydrophobic surface: 365.088  Hydrophilic surface: 164.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01192280
COMGENEX-ZINC06713150