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


PUBCHEM-ZINC04102423

 MMsINC code: MMs03091905
Type: Neutral
Formula: C18H21NO5
SMILES:   O(C(=O)C)C1C=C2C3N(CC2)Cc2cc(OC)c(O)cc2C3C1O
InChI:   InChI=1/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17+,18+/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)=112.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -1.91119  SlogP: 1.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753977  Sterimol/B1: 2.46949  Sterimol/B2: 3.27009  Sterimol/B3: 5.16641
  Sterimol/B4: 7.8893  Sterimol/L: 16.4962 
 
 Surface and Volume Properties
  Accessible surface: 560.287  Positive charged surface: 416.438  Negative charged surface: 143.849  Volume: 306
  Hydrophobic surface: 405.91  Hydrophilic surface: 154.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091906
PUBCHEM-ZINC04102423