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


PUBCHEM-ZINC02034409

 MMsINC code: MMs02860602
Type: Neutral
Formula: C14H19NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCO
InChI:   InChI=1/C14H19NO5/c1-18-11-8-10(4-5-13(17)15-6-7-16)9-12(19-2)14(11)20-3/h4-5,8-9,16H,6-7H2,1-3H3,(H,15,17)/b5-4+

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)=82.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -1.98543  SlogP: 0.8341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236862  Sterimol/B1: 1.98882  Sterimol/B2: 2.72997  Sterimol/B3: 3.04096
  Sterimol/B4: 9.03646  Sterimol/L: 16.58 
 
 Surface and Volume Properties
  Accessible surface: 563.597  Positive charged surface: 448.822  Negative charged surface: 114.775  Volume: 270.125
  Hydrophobic surface: 440.027  Hydrophilic surface: 123.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.