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


NCID-ZINC04994831

 MMsINC code: MMs02425811
Type: Neutral
Formula: C18H23NO3
SMILES:   OC1/C(=N\O)/CC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C18H23NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3,5,8,13-15,17,20-22H,2,4,6-7,9H2,1H3/b19-16+/t13-,14+,15+,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)=110.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.84334  SlogP: 3.04927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12995  Sterimol/B1: 2.55787  Sterimol/B2: 3.02626  Sterimol/B3: 4.73099
  Sterimol/B4: 7.45251  Sterimol/L: 13.4909 
 
 Surface and Volume Properties
  Accessible surface: 502.128  Positive charged surface: 351.275  Negative charged surface: 150.853  Volume: 290.375
  Hydrophobic surface: 329.855  Hydrophilic surface: 172.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.