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


PUBCHEM-ZINC06693969

MMsINC code: MMs03841917

Type: Neutral
Formula: C18H19NO4
SMILES:   Oc1cc(ccc1)C1C2C(=NC(=C)C1C(OC)=O)CCCC2=O
InChI:   InChI=1/C18H19NO4/c1-10-15(18(22)23-2)16(11-5-3-6-12(20)9-11)17-13(19-10)7-4-8-14(17)21/h3,5-6,9,15-17,20H,1,4,7-8H2,2H3/t15-,16-,17+/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)=78.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -2.43619  SlogP: 2.6025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.318375  Sterimol/B1: 2.21232  Sterimol/B2: 3.0836  Sterimol/B3: 6.36144
  Sterimol/B4: 7.05282  Sterimol/L: 12.5529 
 
 Surface and Volume Properties
  Accessible surface: 522.415  Positive charged surface: 354.04  Negative charged surface: 168.375  Volume: 294.75
  Hydrophobic surface: 375.168  Hydrophilic surface: 147.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03841920
PUBCHEM-ZINC06693969


MMs03841919
PUBCHEM-ZINC06693969


MMs03841918
PUBCHEM-ZINC06693969