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


NCID-ZINC04991481

 MMsINC code: MMs02425255
Type: Neutral
Formula: C18H21NO5
SMILES:   O1C2C3(C(N(C2)C)CC(OC)C=C3)c2c(cc3OCOc3c2)C1O
InChI:   InChI=1/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16-,17-,18-/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)=154.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.11316  SlogP: 1.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356231  Sterimol/B1: 2.10242  Sterimol/B2: 4.0921  Sterimol/B3: 6.71724
  Sterimol/B4: 7.6003  Sterimol/L: 12.6255 
 
 Surface and Volume Properties
  Accessible surface: 528.25  Positive charged surface: 418.501  Negative charged surface: 109.749  Volume: 302.625
  Hydrophobic surface: 386.345  Hydrophilic surface: 141.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.