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


NCID-ZINC04972560

 MMsINC code: MMs02421304
Type: Neutral
Formula: C18H23NO5
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C(O)C(O)C2O
InChI:   InChI=1/C18H23NO5/c1-19-6-5-18-11-8-3-4-10(23-2)16(11)24-17(18)15(22)14(21)13(20)12(18)9(19)7-8/h3-4,9,12-15,17,20-22H,5-7H2,1-2H3/t9-,12-,13+,14+,15+,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)=164.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -1.46855  SlogP: -0.33333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299679  Sterimol/B1: 2.25113  Sterimol/B2: 3.74115  Sterimol/B3: 4.50489
  Sterimol/B4: 8.17467  Sterimol/L: 13.1853 
 
 Surface and Volume Properties
  Accessible surface: 494.648  Positive charged surface: 422.512  Negative charged surface: 72.136  Volume: 299
  Hydrophobic surface: 384.716  Hydrophilic surface: 109.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02421305
NCID-ZINC04972560