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


NCID-ZINC04901218

 MMsINC code: MMs02415434
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C(=O)CCC(=O)N)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C22H29NO4/c1-22-11-10-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(23)25/h3,5,12,16-19,24H,2,4,6-11H2,1H3,(H2,23,25)/t16-,17+,18+,19+,22+/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)=88.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.8715  SlogP: 3.42557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562446  Sterimol/B1: 2.3638  Sterimol/B2: 4.20962  Sterimol/B3: 4.85644
  Sterimol/B4: 5.10851  Sterimol/L: 20.4891 
 
 Surface and Volume Properties
  Accessible surface: 626.017  Positive charged surface: 444.33  Negative charged surface: 181.687  Volume: 361
  Hydrophobic surface: 425.18  Hydrophilic surface: 200.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.