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


IBS-ZINC02120702

 MMsINC code: MMs01790126
Type: Neutral
Formula: C15H19NO4
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)CN(CCO)CC
InChI:   InChI=1/C15H19NO4/c1-3-16(6-7-17)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9,17H,3,6-7,10H2,1-2H3

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)=86.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.85353  SlogP: 1.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150026  Sterimol/B1: 2.43017  Sterimol/B2: 2.6285  Sterimol/B3: 4.9503
  Sterimol/B4: 9.14029  Sterimol/L: 13.3848 
 
 Surface and Volume Properties
  Accessible surface: 505.267  Positive charged surface: 370.606  Negative charged surface: 134.661  Volume: 267
  Hydrophobic surface: 361.658  Hydrophilic surface: 143.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01790127
IBS-ZINC02120702